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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.3.3
DFT Options
C.3.5
Correlated Methods
C.3.4
Large Molecules
CFMM_ORDER
DIRECT_SCF
EPAO_ITERATE
EPAO_WEIGHTS
GRAIN
INCFOCK
INTEGRAL_2E_OPR
INTEGRALS_BUFFER
LIN_K
MEM_STATIC
MEM_TOTAL
METECO
OMEGA
PAO_ALGORITHM
PAO_METHOD
THRESH
VARTHRESH
RI_J
RI_K
ARI
ARI_R0
ARI_R1
S2THRESH