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Q-Chem 5.2 User’s Manual
1
Introduction
2
Installation, Customization, and Execution
3
Q-Chem
Inputs
4
Self-Consistent Field Ground-State Methods
5
Density Functional Theory
6
Wave Function-Based Correlation Methods
7
Open-Shell and Excited-State Methods
8
Basis Sets
9
Effective Core Potentials
10
Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics
11
Molecular Properties and Analysis
12
Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding
13
Fragment-Based Methods
A
Geometry Optimization with
Q-Chem
B
AOInts
C
Q-Chem
Quick Reference
C.1
Q-Chem
Text Input Summary
C.2
Geometry Optimization with General Constraints
C.3
$rem
Variable List
C.3.1
General
C.3.2
SCF Control
C.3.3
DFT Options
C.3.4
Large Molecules
C.3.5
Correlated Methods
C.3.6
Correlated Methods Handled by CCMAN and CCMAN2
C.3.7
Perfect pairing, Coupled cluster valence bond, and related methods
C.3.8
Excited States: CIS, TDDFT, SF-XCIS and SOS-CIS(D)
C.3.9
Excited States: EOM-CC and CI Methods
C.3.10
Geometry Optimizations
C.3.11
Vibrational Analysis
C.3.12
Reaction Coordinate Following
C.3.13
NMR Calculations
C.3.14
Wave function Analysis and Molecular Properties
C.3.15
Symmetry
C.3.16
Printing Options
C.3.17
Resource Control
C.4
Alphabetical Listing of
$rem
Variables
References and Further Reading
C.3
$rem
Variable List
C.3.16
Printing Options
C.4
Alphabetical Listing of
$rem
Variables
C.3.17
Resource Control
MEM_TOTAL
MEM_STATIC
AO2MO_DISK
CC_MEMORY
INTEGRALS_BUFFER
MAX_SUB_FILE_NUM
DIRECT_SCF