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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
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
12.1
Introduction
12.2
Chemical Solvent Models
12.3
Stand-Alone QM/MM Calculations
12.4
Q-CHEM/CHARMM Interface
12.5
Effective Fragment Potential Method
12.6
Projector-Based Density Embedding
12.7
Frozen-Density Embedding Theory based methods
12.8
Polarizable Embedding Model
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
11.18
Molecular Junctions
12.1
Introduction
Chapter 12
Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding
12.1
Introduction
12.2
Chemical Solvent Models
12.3
Stand-Alone QM/MM Calculations
12.4
Q-CHEM/CHARMM Interface
12.5
Effective Fragment Potential Method
12.6
Projector-Based Density Embedding
12.7
Frozen-Density Embedding Theory based methods
12.8
Polarizable Embedding Model