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Introduction
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DOK
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Keywords for Parallel Runs
Contents
Index
Sample
control
files
Subsections
Introduction
NH
3
Input for a RHF Calculation
Main File
control
File
coord
File
basis
File
mos
NO 2 input for an unrestricted DFT calculation
Main File
control
File
coord
File
basis
TaCl 5 Input for an RI-DFT Calculation with ECPs
Main File
control
File
coord
File
basis
File
auxbasis
Basisset optimization for Nitrogen
Main File
control
File
coord
File
basis
File
mos
ROHF of Two Open Shells
Extracts from
control
for O
2
in
D
3d
Symmetry
Extracts from
control
for O
2
in
D
2h
Symmetry
TURBOMOLE
