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DOK
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Iterative MP2 COSMO:
Contents
Index
Keywords in the
control
file
Subsections
Introduction
Format of Keywords and Comments
General Keywords
Keywords for System Specification
RHF
UHF
Keywords for redundant internal coordinates in
$redund_inp
Types of internal coordinates for the definition of m
Keywords for Module Uff
Input Data Blocks Needed by U
FF
U
FF
Output Data Blocks
The file
ufftopology
Keywords for Modules Dscf and Ridft
RHF/ROHF
UHF
DFT
RI
RI-JK
MARI-
J
LHF
How to do LHF runs
For expert users
Two-component SCF (GHF)
Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian
Keywords for Periodic Electrostatic Embedded Cluster Method
Keywords for Cosmo
Isodensity Cavity:
C
OSMO
in MP2 Calculations:
C
OSMO
in Numerical Frequency Calculations:
Keywords for Modules Grad and Rdgrad
Keywords for Module Aoforce
General keywords
Keywords for Module Escf
ESCF calculations
general keywords
Keywords for Module Egrad
Keywords for Modules Mpgrad and Rimp2
Keywords Valid for Both M
PGRAD
and R
IMP2
M
PGRAD
: Essential Keywords
M
PGRAD
: Optional Keywords
R
IMP2
: Essential Keywords
Keywords for Module Ricc2
Keywords for Module Relax
Input Data Blocks Needed by R
ELAX
R
ELAX
Output Data Groups
Other Input/Output data used by R
ELAX
Keywords for Module Statpt
Convergence criteria
Keywords for Module Moloch
Keywords for wave function analysis and generation of plotting data
Keywords for Module Frog
Keywords for Module Mpshift
Keywords for Parallel Runs
TURBOMOLE
