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Complete active space perturbation theory
Complete active space perturbation theory (CASPTn) is a multireference electron correlation method for computational investigation of molecular…
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Related topics
Related topics
7 relations
Ab initio quantum chemistry methods
Density functional theory
Excited state
Multi-configurational self-consistent field
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2019
2019
Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer MATXAIN
J. M. Matxain
,
E. Rezabal
,
X. López
,
J. Ugalde
,
L. Gagliardi
2019
Corpus ID: 108291045
A large set of electronic states of scandium dimer has been calculated using high-level theoretical methods such as quantum…
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2011
2011
Spin–orbit ab initio study of two low-lying states of chloroiodomethane cation
Joonghan Kim
,
H. Ihee
,
Yoon Sup Lee
2011
Corpus ID: 43960253
Spin–orbit coupling plays a crucial role in the determination of molecular structure and calculation of vibrational frequencies…
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2000
2000
On the performance of diagrammatic complete active space perturbation theory
Y. Choe
,
J. Finley
,
H. Nakano
,
K. Hirao
2000
Corpus ID: 55489185
Excited states of C2, H2O, CO, and formamide are studied to illustrate the performance and accuracy of second-order diagrammatic…
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