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Q-Chem 5.3 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 and Effective Core Potentials
9
Exploring Potential Energy Surfaces: Critical Points and Molecular Dynamics
10
Molecular Properties and Analysis
11
Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding
12
Fragment-Based Methods
13
Specialized Topics
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
D
Third-party Components
References and Further Reading
C.3
$rem
Variable List
C.3.4
Large Molecules
C.3.6
Correlated Methods Handled by CCMAN and CCMAN2
C.3.5
Correlated Methods
AO2MO_DISK
CD_ALGORITHM
CORE_CHARACTER
CORRELATION
MEM_STATIC
MEM_TOTAL
N_FROZEN_CORE
N_FROZEN_VIRTUAL
PRINT_CORE_CHARACTER
