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Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
Matthew K. MacLeod, Toru Shiozaki
Chemistry
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Article
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peer-review
95
Scopus citations
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Dive into the research topics of 'Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory'. Together they form a unique fingerprint.
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Keyphrases
Multireference
100%
CASPT2
100%
Automatic Code Generation
100%
Gradient Computation
100%
Analytical nuclear Gradients
50%
Free Spins
50%
Second-order Perturbation Theory
50%
Density Fitting
50%
Complete Active Space
50%
Molecular Orbital
50%
Complete Active Space Self-consistent Field (CASSCF)
50%
Vertical Ionization Potential
50%
Porphin
50%
Vector Equation
50%
Adiabatic Ionization Potential
50%
Code Generator
50%
Chemistry
Ionization Potential
100%
k·p perturbation theory
100%
CASSCF Calculation
100%
Molecular Orbital
100%
Perturbation Theory
100%
Engineering
Energy Engineering
100%
Illustrates
100%
Molecular Orbital
100%
Ionization Potential
100%
Biochemistry, Genetics and Molecular Biology
Adiabaticity
100%