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Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons
Abdul Rehaman Moughal Shahi
,
Christopher J. Cramer
,
Laura Gagliardi
Chemistry (Twin Cities)
Research output
:
Contribution to journal
›
Article
›
peer-review
45
Scopus citations
Overview
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Dive into the research topics of 'Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons'. Together they form a unique fingerprint.
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Keyphrases
Oligomeric
100%
Second-order Perturbation Theory
100%
CASPT2
100%
Unsaturated Hydrocarbons
100%
Reference Function
100%
RASPT2
100%
Restricted Active Space
100%
Complete Active Space
100%
Wave Function
66%
Complete Active Space Self-consistent Field (CASSCF)
66%
Reference Wave
66%
RASSCF
66%
Multiconfigurational
33%
Ethylene
33%
Acetylene
33%
Electronic Energy
33%
Ionization Potential
33%
Active Space
33%
Energy Difference
33%
Electron Ionization
33%
Phenylene
33%
Vertical Electronics
33%
Computational Expense
33%
Chemistry
k·p perturbation theory
100%
CASSCF Calculation
100%
Perturbation Theory
100%
Wave Function
100%
Ethylene
50%
Ionization Potential
50%
electronics
50%
Oligomer
50%
Electron Ionization
50%