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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
9.1
Introduction
9.2
ECP Fitting
9.3
Built-In ECPs
9.4
User-Defined ECPs
9.5
ECPs and Electron Correlation
9.6
Forces and Vibrational Frequencies with ECPs
9.7
A Brief Guide to
Q-Chem
’s Built-In ECPs
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
References and Further Reading
Q-Chem 5.2 User’s Manual
8.8
Ghost Atoms and Basis Set Superposition Error
9.1
Introduction
Chapter 9
Effective Core Potentials
9.1
Introduction
9.2
ECP Fitting
9.3
Built-In ECPs
9.4
User-Defined ECPs
9.5
ECPs and Electron Correlation
9.6
Forces and Vibrational Frequencies with ECPs
9.7
A Brief Guide to
Q-Chem
’s Built-In ECPs