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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
11.1
Introduction
11.2
Chemical Solvent Models
11.3
Stand-Alone QM/MM Calculations
11.4
Q-CHEM/CHARMM Interface
11.5
Effective Fragment Potential Method
11.6
Projector-Based Density Embedding
11.7
Frozen-Density Embedding Theory based methods
11.8
Polarizable Embedding Model
12
Fragment-Based Methods
13
Specialized Topics
A
Geometry Optimization with
Q-Chem
B
AOInts
C
Q-Chem
Quick Reference
D
Third-party Components
References and Further Reading
Q-Chem 5.3 User’s Manual
10.16
Population of Effectively Unpaired Electrons
11.1
Introduction
Chapter 11
Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding
11.1
Introduction
11.2
Chemical Solvent Models
11.3
Stand-Alone QM/MM Calculations
11.4
Q-CHEM/CHARMM Interface
11.5
Effective Fragment Potential Method
11.6
Projector-Based Density Embedding
11.7
Frozen-Density Embedding Theory based methods
11.8
Polarizable Embedding Model
