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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
7.1
General Excited-State Features
7.2
Uncorrelated Wave Function Methods
7.3
Time-Dependent Density Functional Theory (TDDFT)
7.3.1
Brief Introduction to TDDFT
7.3.2
TDDFT within a Reduced Single-Excitation Space
7.3.3
Job Control for TDDFT
7.3.4
TDDFT Coupled with C-PCM for Excitation Energies and Properties Calculations
7.3.5
Analytical Excited-State Hessian in TDDFT
7.3.6
Calculations of Spin-Orbit Couplings Between TDDFT States
7.3.7
Various TDDFT-Based Examples
7.4
Non-Orthogonal Configuration Interaction (NOCI)
7.5
Maximum Overlap Method (MOM) for
Δ
SCF Excited States
7.6
Non-Orthogonal Configuration Interaction with Single Substitutions (NOCIS) and Static Exchange (STEX)
7.7
Restricted Open-Shell Kohn-Sham Method for Singlet Excited States
7.8
Square Gradient Minimization for Calculation of
Δ
SCF and ROKS Excited States
7.9
Correlated Excited State Methods: The CIS(D) Family
7.10
Coupled-Cluster Excited-State and Open-Shell Methods
7.11
Correlated Excited State Methods: The ADC(
n
) Family
7.12
Restricted Active Space Spin-Flip (RAS-SF) and Configuration Interaction (RAS-CI)
7.13
Core Ionization Energies and Core-Excited States
7.14
Real-Time SCF Methods (RT-TDDFT, RT-HF, OSCF2)
7.15
Visualization of Excited States
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
D
Third-party Components
References and Further Reading
7
Open-Shell and Excited-State Methods
7.2.8
CIS Job Customization
7.3.1
Brief Introduction to TDDFT
7.3
Time-Dependent Density Functional Theory (TDDFT)
7.3.1
Brief Introduction to TDDFT
7.3.2
TDDFT within a Reduced Single-Excitation Space
7.3.3
Job Control for TDDFT
7.3.4
TDDFT Coupled with C-PCM for Excitation Energies and Properties Calculations
7.3.5
Analytical Excited-State Hessian in TDDFT
7.3.6
Calculations of Spin-Orbit Couplings Between TDDFT States
7.3.7
Various TDDFT-Based Examples
