X
Search Results
Searching....
Search
Download PDF
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.3.2
SCF Control
C.3.4
Large Molecules
C.3.3
DFT Options
CORRELATION
EXCHANGE
FAST_XC
INC_DFT
INCDFT_DENDIFF_THRESH
INCDFT_GRIDDIFF_THRESH
INCDFT_DENDIFF_VARTHRESH
INCDFT_GRIDDIFF_VARTHRESH
XC_GRID
XC_SMART_GRID
