Index

$basis

$beta shells

How to use | Stability Analysis | UHF | UHF

$boys

RIMP2: Essential Keywords

$c1algorithm

$cabs

Prerequisites

$cbas

$cbasopt

RIMP2: Essential Keywords

$cc2_natocc

Keywords for Module Ricc2 | Keywords for Module Ricc2

$cdspectrum

Vertical Excitation and CD | general keywords | Keywords for Module Ricc2

$cgrad

$closed shells

$constraints

Keywords for Module Frog | Keywords for Module Frog

$coord

$coordinateupdate

Optimization of General Coordinates | Keywords for Module Relax

dqmax: Keywords for Module Relax
interpolate: Keywords for Module Relax
statistics: Keywords for Module Relax

$corrgrad

Input Data Blocks Needed

$cosmo

allocate_nps

Keywords for Cosmo

ampran

Keywords for Cosmo

cavity

Keywords for Cosmo

closed: Keywords for Cosmo
open: Keywords for Cosmo

disex

epsilon

nppa

nspa

phsran

routf

rsolv

use_old_amat

$cosmo_atoms

Keywords for Cosmo | Keywords for Cosmo | Keywords for Cosmo

$cosmo_isodens

Isodensity Cavity: | Isodensity Cavity:

$csconv

$csconvatom

$csmp2

How to Perform a | Keywords for Module Mpshift

$current

$D2-diagnostic

Using the Douglas-Kroll-Hess (DKH) | Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian

$denconv

Energy and Gradient Calculations | Preliminaries | Prerequisites | Calculations with rimp2 and | Calculations with mpgrad | Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴) | Prerequisites | Prerequisites | Prerequisites | Important options: | Keywords for Modules Dscf | ESCF calculations | Keywords for Module Ricc2

$dft

batchsize: Keywords for Modules Dscf
functional: Keywords for Modules Dscf
debug: Keywords for Modules Dscf
dgrenze: Keywords for Modules Dscf
diffuse: Keywords for Modules Dscf
fgrenze: Keywords for Modules Dscf
fullshell: Keywords for Modules Dscf
functional: DFT
gridordering: Keywords for Modules Dscf
gridsize: Keywords for Modules Dscf | DFT
gridtype: Keywords for Modules Dscf
nkk: Keywords for Modules Dscf
nphi: Keywords for Modules Dscf
ntheta: Keywords for Modules Dscf
old_RbCs_xi: Keywords for Modules Dscf
qgrenze: Keywords for Modules Dscf
radsize: Keywords for Modules Dscf
reference: Keywords for Modules Dscf
rhostart: Keywords for Modules Dscf
rhostop: Keywords for Modules Dscf
sgrenze: Keywords for Modules Dscf
symblock1: Keywords for Modules Dscf
symblock2: Keywords for Modules Dscf
test-integ: Keywords for Modules Dscf | LHF
weight derivatives: Keywords for Modules Dscf

$dkhorder

$dkhorder 2

Using the Douglas-Kroll-Hess (DKH) | Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian

$dkhparam

$dkhparam 1

$dkhparam 2

$dkhparam 3

$dkhparam 4

$dkhparam 5

$drvopt

Menu drv | Analysis of Normal Modes | Keywords for Modules Grad | General keywords

basis on: Optimization of Basis Sets

$drvtol

Menu drv

$ecp

Other features. | General Keywords

$egrad

$electrostatic field

Other features. | Keywords for Modules Dscf | Keywords for Modules Dscf

$embed

cell: Keywords for Periodic Electrostatic
charges: Keywords for Periodic Electrostatic
cluster: Keywords for Periodic Electrostatic
content: Keywords for Periodic Electrostatic
epsilon: Keywords for Periodic Electrostatic
lmaxmom: Keywords for Periodic Electrostatic
periodic: Keywords for Periodic Electrostatic
potval: Keywords for Periodic Electrostatic
wsicl: Keywords for Periodic Electrostatic

$end

Main Geometry Menu | General Keywords

$energy

How to use | Excited State Geometry Optimizations | General Keywords | Keywords for Module Ricc2 | Keywords for Module Ricc2

$escfiterlimit

general keywords

$esp_fit

Excited State Geometry Optimizations | Excited State Force Constant | Keywords for Module Egrad

$excitations

bothsides: Keywords for Module Ricc2
conv: Keywords for Module Ricc2
exprop: Excited State Properties, Gradients | Keywords for Module Ricc2
irrep: Keywords for Module Ricc2
leftopt: Keywords for Module Ricc2
preopt: Keywords for Module Ricc2
spectrum: Transition Moments | Keywords for Module Ricc2
thrdiis: Keywords for Module Ricc2
tmexc: Transition Moments
xgrad: Keywords for Module Ricc2

$exopt

$fermi

SCF options | Keywords for Modules Dscf

hlcrt: Keywords for Modules Dscf
nue: Keywords for Modules Dscf
stop: Keywords for Modules Dscf
tmend: Keywords for Modules Dscf
tmfac: Keywords for Modules Dscf
tmstrt: Keywords for Modules Dscf

$firstorder

$fldopt

Other features. | Keywords for Modules Dscf | Keywords for Modules Dscf

1st derivative: Keywords for Modules Dscf
2nd derivative: Keywords for Modules Dscf
edelt: Keywords for Modules Dscf
fields: Keywords for Modules Dscf
geofield: Keywords for Modules Dscf

$forceapprox

format: Input Data Blocks Needed

$forceconv

General keywords | General keywords

$forceinit

The Geometry Main Menu | Keywords for Module Relax | Keywords for Module Relax | Input Data Blocks Needed

diag

Structure Optimizations Using Internal | Keywords for Module Relax

carthess: Keywords for Module Relax
default: Keywords for Module Relax
individual: Keywords for Module Relax

off

on

The Geometry Main Menu | Structure Optimizations Using Internal | Initialization of Force Constant | Keywords for Module Relax | Input Data Blocks Needed

carthess: The Geometry Main Menu | Initialization of Force Constant | Input Data Blocks Needed
diag: Initialization of Force Constant

$forceiterlimit

General keywords | General keywords

$forcestatic

RELAX Output Data Groups

$forceupdate

Structure Optimizations Using Internal | Keywords for Module Relax | RELAX Output Data Groups

ahlrichs

indgeo: Keywords for Module Relax
maxgeo: Keywords for Module Relax
numgeo: Keywords for Module Relax

allow

bfgs

damping

dfp

dfp-bfgs

diagonal

ms

offdamp

offreset

Keywords for Module Relax | RELAX Output Data Groups

pulay

fail: Keywords for Module Relax
maxpul: Keywords for Module Relax
minpul: Keywords for Module Relax
modus: Keywords for Module Relax
numpul: Keywords for Module Relax

reseig

scale

schlegel

thrbig

threig

$freeze

Other features. | Prerequisites | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with mpgrad | Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴) | Prerequisites | Prerequisites | Prerequisites | Keywords Valid for Both | RIMP2: Essential Keywords | Keywords for Module Ricc2

$gdiis

How to use | Two-component SCF (GHF)

$gdiishistory

Optimization of General Coordinates | Optimization of General Coordinates | Optimization of Structure and | Input Data Blocks Needed

$global

Optimization of General Coordinates | Optimization of Structure and | Keywords for Module Relax | RELAX Output Data Groups

$globgrad

$grad

$grad_send_dens

Keywords for Parallel Runs

$grid

Option plot | Option plot | Keywords for Module Moloch

$h0hessian

Hessian matrix

$hessian

$hessian (projected)

Menu drv | Input Data Blocks Needed

$incore

Running Parallel Jobs | Keywords for Modules Dscf

$intdef

$interconversion

Purpose | Keywords for Module Relax

maxiter: Keywords for Module Relax
on: Definition of Internal Coordinates | Keywords for Module Relax
qconv: Keywords for Module Relax

$ironly

$isopts

Excited State Geometry Optimizations

$isosub

General keywords | General keywords | General keywords

$jbas

Prerequisites | General Keywords | RI

$jkbas

Prerequisites | Prerequisites | RI-JK

$ke_control

Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog

$kramers

How to use | Two-component SCF (GHF)

$laplace

Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴) | Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴) | Keywords for Module Ricc2 | Keywords for Module Ricc2

conv: Keywords for Module Ricc2

$last excitation energy change

$last MP2 energy change

$last SCF energy change

$last step

relax: General Keywords

$lcg

Prerequisites | How To Perform a | Keywords for Module Ricc2

$les

Hessian matrix | Prerequisites | General keywords | General keywords

all: General keywords

$lesiterlimit

$lhf

How to do LHF | How to do LHF

$localize

Generation of localized MOs: | Keywords for wave function | Keywords for wave function

mo: Keywords for wave function
sweeps: Keywords for wave function
thrcont: Keywords for wave function

$lock off

$loewdin

$log

$log_history

Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog

$m-matrix

The m-Matrix | Keywords for Module Relax

$mao

$mao selection

Keywords for Module Frog | Keywords for Module Frog

$marij

Prerequisites | MARI-J | MARI-J

extmax: MARI-J | MARI-J
lmaxmom: MARI-J | MARI-J
nbinmax: MARI-J | MARI-J
precision: MARI-J | MARI-J
thrmom: MARI-J | MARI-J
wsindex: MARI-J | MARI-J

$maxcor

$maximum norm of

basis set gradient: RELAX Output Data Groups
cartesian gradient: RELAX Output Data Groups
internal gradient: RELAX Output Data Groups

$md_action

Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog

$md_status

$mo output format

Keywords for Modules Dscf | Keywords for Modules Dscf

$mo-diagram

Keywords for Module Moloch | Keywords for wave function

$mointunit

Prerequisites | Calculations with mpgrad | How to Perform a | MPGRAD: Essential Keywords | Keywords for Module Mpshift

$moments

$moprint

Comments on the Output | RIMP2: Essential Keywords

$mp2energy

Energy and Gradient Calculations | Prerequisites | Keywords Valid for Both | RIMP2: Essential Keywords

$mp2energy SCS

Keywords Valid for Both

$mp2energy SCS pt=val1 ps=val2

Keywords Valid for Both

$mp2occ

$mp2pair

MPGRAD: Optional Keywords

$mulliken

Relativistic corrections: | Keywords for wave function

$mvd

$natoms

$natural orbital

occupation: General Keywords

$natural orbital occupation file=natural

$natural orbitals

General Keywords | Keywords for Modules Dscf | Keywords for Modules Dscf

occupation: Keywords for Modules Dscf

$natural orbitals file=natural

$newcoord

$nmr

How to Perform a

dft: How to Perform a
mp2: How to Perform a
rhf: How to Perform a
shielding constants: How to Perform a

$nomw

Hessian matrix | General keywords

$noproj

$nosalc

$nprhessian

$nprvibrational normal modes

$nprvibrational spectrum

$nsteps

Other Input/Output data used

$numprocs

Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs

$oldgrad

$open shells

Description of Commands | Description of Commands | RHF | RHF/ROHF

$operating system

Optimization of General Coordinates | Keywords for Module Relax

$optimize

Purpose | Optimization of General Coordinates | Optimization of General Coordinates | Analysis of Normal Modes | Keywords for Module Relax

basis

logarithm: Keywords for Module Relax
scale: Keywords for Module Relax

cartesian

Optimization of General Coordinates | Keywords for Module Relax

global

Optimization of General Coordinates | Keywords for Module Relax

internal

Optimization of General Coordinates | Definition of Internal Coordinates | Keywords for Module Relax | Keywords for Module Relax

redundant

Optimization of General Coordinates | Keywords for Module Relax

$paboon

Keywords for Parallel Runs | Keywords for Parallel Runs

$parallel_parameters

$parallel_platform

Linear Algebra Settings | Keywords for Parallel Runs

$pardft

Keywords for Parallel Runs

$path

$point_charges

Other features. | Keywords for Modules Dscf

$points

Option potential | Option potential | Option potential | Option plot | Keywords for Module Moloch

$pointval

The general density analysis | Calculation of data on | Electron densities | Keywords for wave function

dens

fld

Electric fields | Keywords for wave function

fmt

cub: Keywords for wave function
map: Keywords for wave function
plt: Keywords for wave function
txt: Keywords for wave function
vec: Keywords for wave function
xyz: Keywords for wave function

geo

Non-default grids | Keywords for wave function

line: Keywords for wave function
plane: Keywords for wave function
point: Keywords for wave function

integrate

Localised molecular orbitals | Keywords for wave function

lmo

mo

Canonical molecular orbitals. | Keywords for wave function

nao

Natural atomic orbitals

nmo

Electrostatic potentials | Keywords for wave function

pot

xc

Exchange-correlation potentials | Keywords for wave function

$pop

Population analyses: | Keywords for wave function | Keywords for wave function

atoms: Keywords for wave function
dos: Keywords for wave function
lall: Keywords for wave function
mo: Keywords for wave function
netto: Keywords for wave function
overlap: Keywords for wave function
thrpl: Keywords for wave function

$pop nbo

Population analyses: | Keywords for wave function

$pop paboon

Population analyses: | Keywords for wave function

$pople

Keywords for System Specification

$prediag

Keywords for Modules Dscf | Keywords for Modules Dscf

$printlevel

Keywords for Module Ricc2 | Keywords for Module Ricc2

$properties

Properties | Properties | Keywords for Module Moloch

$ramanonly

Keywords for redundant internal

$redund_inp

$redundant

Structure Optimizations Using Internal | Analysis of Normal Modes | Keywords for Module Relax | Input Data Blocks Needed

$response

Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴) | Prerequisites | Ground State Properties, Gradients | Default density analysis and | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2

conv: Keywords for Module Ricc2
fop: Keywords for Module Ricc2
gradient: Keywords for Module Ricc2
nosemicano: Keywords for Module Ricc2
nozpreopt: Keywords for Module Ricc2
semicano: Keywords for Module Ricc2
thrsemi: Keywords for Module Ricc2
zconv: Keywords for Module Ricc2
zpreopt: Keywords for Module Ricc2

$restart

Keywords for Parallel Runs

$restartd

Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf

$ricc2

Calculations with rimp2 and | Fast RI-MP2 calculations with | RI-MP2-F12 Calculations | Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴) | Prerequisites | How To Perform a | Required input data: | Diagnostics: | Running excitation energy calculations: | Ground State Properties, Gradients | Visualization of densities and | Spin-component scaling approaches (SCS/SOS) | Spin-component scaling approaches (SCS/SOS) | Prerequisites | Important options: | Important options: | Important options: | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2

adc(2): Keywords for Module Ricc2
cc2: Keywords for Module Ricc2
ccs: Keywords for Module Ricc2
cis: Keywords for Module Ricc2
cis(d): Keywords for Module Ricc2
cisdinf: Keywords for Module Ricc2
conv: Keywords for Module Ricc2
d1diag: Keywords for Module Ricc2
fmtprop: Keywords for Module Ricc2
geoopt: Ground State Properties, Gradients | Keywords for Module Ricc2
gsonly: Keywords for Module Ricc2
hard_restart: Keywords for Module Ricc2
iprint: Keywords for Module Ricc2
lindep: Keywords for Module Ricc2
maxiter: Keywords for Module Ricc2
maxred: Keywords for Module Ricc2
mp2: Keywords for Module Ricc2
mxdiis: Keywords for Module Ricc2
nohard_restart: Keywords for Module Ricc2
norestart: Keywords for Module Ricc2
oconv: Keywords for Module Ricc2
restart: Keywords for Module Ricc2
scs: Keywords for Module Ricc2
sos: Keywords for Module Ricc2

$ricore

$ricore_slave

$ridft

Integral direct algorithm. | Vertical Excitation and CD | RI | MARI-J

$rij

How to use | How to use | RI | Two-component SCF (GHF)

$rik

Hartree-Fock and DFT Calculations | How to use | RI | RI-JK | Two-component SCF (GHF)

$ripop

$rir12

ansatz: Keywords for Module Ricc2
cabs: Keywords for Module Ricc2
cabsingles: Keywords for Module Ricc2
comaprox: Keywords for Module Ricc2
corrfac: Keywords for Module Ricc2
examp: Keywords for Module Ricc2
local: Keywords for Module Ricc2
pairenergy: Keywords for Module Ricc2
r12model: Keywords for Module Ricc2
ump2fixed: Keywords for Module Ricc2

$rohf

RHF/ROHF | RHF/ROHF

$roothaan

RHF | RHF/ROHF | RHF/ROHF

$rpaconv

Simultaneous vector iteration. | ESCF calculations | general keywords

$rpacor

Vertical Excitation and CD | Vertical Excitation and CD | general keywords

$rundimensions

Keywords for Modules Dscf | Keywords for Modules Dscf

$scfconv

settings for

AOFORCE: Prerequisites
NUMFORCE: Prerequisites

$scfdenapproxl

$scfdiis

Keywords for Modules Dscf | Keywords for Modules Dscf

$scfdump

Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf

$scfinstab

Hartree-Fock and DFT Calculations | Simultaneous vector iteration. | general keywords

ciss: ESCF calculations
cist: ESCF calculations
dynpol: ESCF calculations
non-real: ESCF calculations
polly: ESCF calculations
rpas: ESCF calculations
rpat: ESCF calculations
singlet: ESCF calculations
triplet: ESCF calculations
ucis: ESCF calculations
urpa: ESCF calculations

$scfintunit

file: Keywords for Modules Dscf
size: Keywords for Modules Dscf
unit: Keywords for Modules Dscf

$scfiterinfo

$scfiterlimit

$scfmo

expanded: Keywords for Modules Dscf
file: Keywords for Modules Dscf
format: Keywords for Modules Dscf
none: Description of Commands | Keywords for Modules Dscf
scfconv: Keywords for Modules Dscf
scfdump: Keywords for Modules Dscf

$scfmo none

Description of Commands

$scforbitalorder

$scforbitalshift

automatic: Keywords for Modules Dscf
closedshell: Keywords for Modules Dscf
individual: Keywords for Modules Dscf
noautomatic: Keywords for Modules Dscf

$scftol

Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Module Ricc2 | Keywords for Module Mpshift

$scratch

$scratch

files: Keywords for Module Mpshift
files: Keywords for Parallel Runs

$scratch files

Keywords for Modules Dscf | Keywords for Module Relax | Keywords for Parallel Runs

$seed

Parallel RI-MP2 and RI-CC2

$sharedtmpdir

$soes

$soghf

How to use | How to use | Fit of charges due | Two-component SCF (GHF)

$spectrum

Vertical Excitation and CD | general keywords | Keywords for Module Ricc2

$spinor

How to use

$start vector

generation: Stability Analysis | general keywords

$statistics

Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf

dscf: Prerequisites | General Keywords | Keywords for Modules Dscf
dscf parallel: Keywords for Modules Dscf | Keywords for Parallel Runs
grad parallel: Keywords for Parallel Runs
kora: Keywords for Modules Dscf
mpgrad: Calculations with mpgrad | General Keywords | Keywords for Modules Dscf | MPGRAD: Essential Keywords
mpshift: How to Perform a
off: General Keywords | Keywords for Modules Dscf
polly: Keywords for Modules Dscf

$statpt

General Information | General Information | Finding Minima | Keywords for Module Statpt

bfgs: Hessian matrix
hssfreq: Keywords for Module Statpt
hssidiag: Keywords for Module Statpt
itrvec: General Information | Keywords for Module Statpt
keeptmode: Keywords for Module Statpt
powell: Hessian matrix
radmax: Keywords for Module Statpt
radmin: Keywords for Module Statpt
threchange: General Information
thrmax-displ: General Information
thrmaxgrad: General Information
thrrmsdispl: General Information
thrrmsgrad: General Information
tradius: General Information | Keywords for Module Statpt
update: Keywords for Module Statpt

$sum

rules: general keywords

$suspend off

Point group symmetry. | Keywords for System Specification

$symmetry

$thime

$thize

$title

Keywords for System Specification | Keywords for Module Frog

$tmpdir

$tplot

Comments on the Output | Comments on the Output | RIMP2: Essential Keywords

$traloop

$trand

$trast

$TURBODIR/uff/parms.in

Input Data Blocks Needed

$turbomole

Keywords for Module Uff | UFF Output Data Blocks

$twoint

Prerequisites

$uff

How to Perform a | Keywords for Module Uff | Keywords for Module Uff

maxcycle: How to Perform a

$uffgradient

$uffhessian

Keywords for Module Uff | UFF Output Data Blocks

$ufftopology

Keywords for Module Uff | Input Data Blocks Needed | UFF Output Data Blocks

$uhf

UHF | UHF | UHF | UHF

$uhfmo_alpha

Stability Analysis | General Keywords | Keywords for Modules Dscf | UHF | UHF

$uhfmo_beta

Stability Analysis | General Keywords | Keywords for Modules Dscf | UHF

$userdefined bonds

$vdw_fit

Description of the commands

$velocity gauge

general keywords

(non)-append mode

*

Preparing your input file

-central

Vibrational frequencies with fixed

-fanal

Vibrational frequencies with fixed | Vibrational frequencies with fixed | Vibrational frequencies with fixed | Vibrational frequencies with fixed

-frznuclei

-relax

Options | Options

.map

The general density analysis | Keywords for wave function

.sys.data

Preparing your input file

-frznuclei

NUMFORCE: Vibrational frequencies with fixed

NUMFORCE

-frznuclei: Vibrational frequencies with fixed

&

Actual

actual step

dscf: General Keywords

ADC(2)

RI-: Keywords for Module Ricc2

analysis of normal modes

internal coordinate: Analysis of Normal Modes

aoforce

keywords: Keywords for Module Aoforce

Aoforce2g98

Internal Coordinate Menu | Description of commands

B-matrix

babel

A `Quick and Dirty'

Bend

Boys localization

Start-MOs for broken symmetry

Broken symmetry

bsse_out

Counterpoise-Corrections using the JOBBSSE

bsseenergy

Cbasopt

cc1sd...

cc1td-

cc1td-cc2-gs-1a1-001

cc1td-cc2-xs-3a2-001

Modules and Their Functionality

CC2

RI-: Keywords for Module Ricc2

CCL0-m-ss-xxx

Ground State Properties, Gradients

CCLE0-s-m-xxx

Running excitation energy calculations:

CCME0-s-m-xxx

Transition Moments

CCNE0-s-m-xxx

Excited State Properties, Gradients | Transition Moments

CCRE0-s-m-xxx

Running excitation energy calculations:

CCS

RI-: Keywords for Module Ricc2

Cgnce

Modules and Their Functionality

CIS

RI-: Keywords for Module Ricc2

CIS(D)

Modules and Their Functionality

RI-: Keywords for Module Ricc2

conjugate gradients

Purpose

control

converged

Spin-component scaling approaches (SCS/SOS) | Keywords for Module Ricc2

coord

A `Quick and Dirty'

coordinates

frozen: Vibrational frequencies with fixed

cos

cosmo

keywords: Keywords for Cosmo

Cosmoprep

Tools | Keywords for Cosmo

counterpoise calculation

Description of the commands

CP-corrections

Counterpoise-Corrections using the JOBBSSE

CPHF

Calculation of NMR Shieldings

css

Spin-component scaling approaches (SCS/SOS) | Keywords for Module Ricc2

define

degrees of freedom

Internal Coordinate Menu

dens

DIIS

Purpose | Keywords for Module Relax

Dist

dos_a+b

dos_a-b

dos_alpha

dos_beta

dscf

keywords: Keywords for Modules Dscf

dummy center

edens

Modules and Their Functionality | Calculation of Vibrational Frequencies

egrad

keywords: Keywords for Module Egrad

Eiger

Tools | Canonical molecular orbitals. | Keywords for wave function

energy

Look at Results

environment

variable

OMP_NUM_THREADS: Running Parallel Jobs

escf

keywords: Keywords for Module Escf

extended Hückel calculation

Description of Commands

Freeh

FROG

keywords: Keywords for Module Frog

frozen coordinates

Vibrational frequencies with fixed

geometries

excited states: Excited State Properties, Gradients
ground state: Ground State Properties, Gradients

geometry

manipulation of: Manipulating the Geometry

grad

keywords: Keywords for Modules Grad

grad_out

Default density analysis and

gradient

gradients

excited states: Excited State Properties, Gradients
ground state: Ground State Properties, Gradients

Hcore

Infrared Spectra

Calculation of Raman Spectra

intense

internal coordinates

linear combination of: Specification of available internal
manual definition of: Interactive Definition of Internal
types of: Specification of available internal

intersections

conical: Calculation of Excitation Energies

jmol

job.<cycle>

job.last

Output | Output

job.start

jobbsse

jobex

-c: Options | Options
-dscf: Options
-energy: Options | Options
-ex: Options
-gcart: Options | Options
-grad: Options
-gradient: Options
-keep: Options
-l: Options | Options
-level: Options | Options
-ls: Options | Options
-md: Options
-mdfile: Options
-mdmaster: Options
-mem: Options
-opt: Options
-relax: Options | Options
-ri: Options | Options
-rijk: Options
-setup: Options
-statpt: Options
-trans: Options
-trimer: Options

Kdg

kinetic energy

lalp

lbet

Molecular Dynamics Calculations | Keywords for Module Frog

Leapfrog Verlet algorithm

lhfprep

Tools | LHF | How to do LHF

lmo

Log2egy

Log2x

LT-SOS-RI-MP2

Running Parallel Jobs | Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴)

mdens

Molecular Dynamics Calculations

mdlog

mdmaster

Molecular Dynamics Calculations | Keywords for Module Frog

Mdprep

menu

atomic attributes: The Atomic Attributes Menu | Description of the commands
general: The General Options Menu | Important commands
geometry main: The Geometry Main Menu
geometry menu: Main Geometry Menu
internal coordinate: Internal Coordinate Menu | Description of commands
occupation number assignment: Assignment of Occupation Numbers | Description of Commands
start vectors: The MO Start Vectors | Description of Commands

molecular dynamics

Molecular Dynamics Calculations | Keywords for Module Frog

molecular orbitals

binary format: Description of Commands

MOLOCH

keywords: Keywords for Module Moloch

MP2

RI-: Keywords for Module Ricc2

mp2prep

Tools | A `Quick and Dirty' | Energy and Gradient Calculations | Calculations with mpgrad | Calculations with mpgrad

mpgrad

keywords: Keywords for Modules Mpgrad

mpshift

keywords: Keywords for Module Mpshift

no weight derivatives

not.converged

Output | Output

Numforce

OMP_NUM_THREADS

OpenMP

Outp

parallelization

OpenMP: Running Parallel Jobs
threads: Running Parallel Jobs

parms.in

Input Data Blocks Needed

PEECM

keywords: Keywords for Periodic Electrostatic

plotting data

keywords: Keywords for wave function

plt

population analysis

Preparing your input file

properties

excited states: Excited State Properties, Gradients
ground state: Ground State Properties, Gradients

q

quasi-Newton

Purpose

Raman

Tools | Calculation of Raman Spectra

Raman spectra

Calculation of Raman Spectra

rdgrad

keywords: Keywords for Modules Grad

relax

keywords: Keywords for Module Relax

restart.cc

RI-ADC(2)

Modules and Their Functionality | Keywords for Module Ricc2

RI-CC2

keywords: Keywords for Module Ricc2

RI-CCS

Modules and Their Functionality | Keywords for Module Ricc2

RI-CIS

RI-CIS(D)

Modules and Their Functionality | Keywords for Module Ricc2

RI-MP2

RI-MP2-F12

RI-MP2-F12 Calculations | Spin-component scaling approaches (SCS/SOS) | Keywords for Module Ricc2

ricc2

How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Tools | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Calculation of Molecular Properties | Parallel Runs | Parallel Runs | Setting up the parallel | Setting up the parallel | Setting up the parallel | Setting up the parallel | Starting parallel jobs | Testing the parallel binaries | Running Parallel Jobs | Running Parallel Jobs | Running Parallel Jobs | Running Parallel Jobs | Running Parallel Jobs | Basis sets available | Correlation-Consistent (Dunning) Basis Sets | MP2 and RI-MP2 | MP2 and RI-MP2 | CC2 calculations | CC2 calculations | Functionalities of Mpgrad, Rimp2, | Functionalities of Mpgrad, Rimp2, | Prerequisites | Prerequisites | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with rimp2 and | no title | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Comments on the Output | Comments on the Output | RI-MP2-F12 Calculations | Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴) | Second-Order Approximate Coupled-Cluster (CC2) | Prerequisites | Prerequisites | Prerequisites | Prerequisites | Prerequisites | How To Perform a | How To Perform a | How To Perform a | How To Perform a | How To Perform a | How to quote | How to quote | How to quote | How to quote | Required input data: | Required input data: | Calculation of Excitation Energies | Calculation of Excitation Energies | Running excitation energy calculations: | Trouble shooting: | Trouble shooting: | Excited State Properties, Gradients | Excited State Properties, Gradients | Visualization of densities and | Visualization of densities and | Visualization of densities and | Visualization of densities and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | The general density analysis | The general density analysis | Transition Moments | Transition Moments | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Spin-component scaling approaches (SCS/SOS) | Spin-component scaling approaches (SCS/SOS) | CCSD, CCSD(F12) and CCSD(T) | Prerequisites | How To Perform a | CC calculations with restricted | Wavefunction analysis and Molecular | Calculation of data on | Electron densities | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Input Data Blocks Needed

keywords: Keywords for Module Ricc2

ridft

keywords: Keywords for Modules Dscf

rimp2

keywords: Keywords for Modules Mpgrad

Rimp2prep

Roothaan parameters

Roothaan Parameters

screwer

Tools | Finding transition states

scs

SCS-MP2

Spin-component scaling approaches (SCS/SOS)

Sdg

Simulated Annealing

Spin-component scaling approaches (SCS/SOS)

sos

SOS-MP2

Spin-component scaling approaches (SCS/SOS)

SOS-RI-MP2

fourth-order scaling: Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴)

spectra

Raman: Calculation of Raman Spectra

spin

flipping spins on atoms: Description of Commands

Stati

Tools | Prerequisites

STATPT

keywords: Keywords for Module Statpt

steepest descent

Purpose

stop

Output | Output | Output

structure library

Structure Optimizations using the

structure optimization

substitution

Sysname

t2x

Tools | Visualization of Molecular Geometry | Visualization of Molecular Geometry

Tblist

Tools | Taking the timings and | Taking the timings and | Taking the timings and

Tbtim

Tools | Taking the timings and | Taking the timings and

temperature

Molecular Dynamics Calculations | Keywords for Module Frog

time

timestep

tm2molden

Tools | Visualization of Densities, MOs,

Tors

Installation of TURBOMOLE

transformation

Laplace: Laplace-transformed SOS-RI-MP2 with $\cal {O}$ ( $\cal {N}$ ⁴)

TTEST

TURBOMOLE

installation: Installation of TURBOMOLE
modules: Modules and Their Functionality
quotation of: How to Quote Usage
tools: Tools

Turbotest

twoint

A `Quick and Dirty' | Setting up the parallel | Starting parallel jobs

uff

keywords: Keywords for Module Uff

uffgradient

How to Perform a

uffhessian0-0

How to Perform a

ufftopology

How to Perform a | Input Data Blocks Needed | The file ufftopology | The file ufftopology | The file ufftopology

nxtn12: Input Data Blocks Needed

Uhfuse

vector

function: CC2 Ground-State Energy Calculations

velocity

vibration

Vibrational Frequencies