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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
4.1
Overview
4.2
Theoretical Background
4.3
Basic SCF Job Control
4.4
SCF Initial Guess
4.4.1
Introduction
4.4.2
Simple Initial Guesses
4.4.3
Reading MOs from Disk
4.4.4
Modifying the Occupied Molecular Orbitals
4.4.5
Basis Set Projection
4.5
Converging SCF Calculations
4.6
Large Molecules and Linear Scaling Methods
4.7
Dual-Basis Self-Consistent Field Calculations
4.8
Hartree-Fock and Density-Functional Perturbative Corrections
4.9
Unconventional SCF Calculations
4.10
Ground State Method Summary
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
13
Fragment-Based Methods
A
Geometry Optimization with
Q-Chem
B
AOInts
C
Q-Chem
Quick Reference
References and Further Reading
4
Self-Consistent Field Ground-State Methods
4.3.4
Symmetry
4.4.1
Introduction
4.4
SCF Initial Guess
4.4.1
Introduction
4.4.2
Simple Initial Guesses
4.4.3
Reading MOs from Disk
4.4.4
Modifying the Occupied Molecular Orbitals
4.4.5
Basis Set Projection