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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.1.1
Keyword:
$molecule
C.1.2
Keyword:
$rem
C.1.3
Keyword:
$basis
C.1.4
Keyword:
$comment
C.1.5
Keyword:
$ecp
C.1.6
Keyword:
$empirical_dispersion
C.1.7
Keyword:
$external_charges
C.1.8
Keyword:
$intracule
C.1.9
Keyword:
$isotopes
C.1.10
Keyword:
$multipole_field
C.1.11
Keyword:
$nbo
C.1.12
Keyword:
$occupied
C.1.13
Keyword:
$opt
C.1.14
Keyword:
$svp
C.1.15
Keyword:
$svpirf
C.1.16
Keyword:
$plots
C.1.17
Keyword:
$localized_diabatization
C.1.18
Keyword:
$van_der_waals
C.1.19
Keyword:
$xc_functional
C.2
Geometry Optimization with General Constraints
C.3
$rem
Variable List
C.4
Alphabetical Listing of
$rem
Variables
D
Third-party Components
References and Further Reading
C.1
Q-Chem
Text Input Summary
C.1.11
Keyword:
$nbo
C.1.13
Keyword:
$opt
C.1.12
Keyword:
$occupied
$occupied 1 2 3 4 ... nalpha 1 2 3 4 ... nbeta $end
