Keyphrases
Analytical Energy Gradient
100%
Density Fitting
100%
Multireference Perturbation Theory
100%
CASPT2
75%
Multi-configuration
25%
Structure Optimization
25%
Single State
25%
Hydro
25%
Relative Energy
25%
Pyrrole
25%
Second-order Perturbation Theory
25%
Excitation Energy
25%
Integral Transforms
25%
Gradient Calculation
25%
Valence State
25%
PRESENT Algorithm
25%
Singlet-triplet Energy Gap
25%
Density Effect
25%
Integral Evaluation
25%
Rydberg States
25%
Self-consistent Field Methods
25%
Complete Active Space
25%
Dioxygen Complex
25%
Analytical Gradients
25%
Chemistry
k·p perturbation theory
100%
Perturbation Theory
100%
Dioxygen
50%
Hartree-Fock Calculation
50%
Rydberg State
50%
Multi-Configuration Self-Consistent Field Calculation
50%
Pyrrole
50%