article
A simple method for the evaluation of the second-order-perturbation energy from external double-excitations with a CASSCF reference wavefunction
Chemical Physics · 1982 · Vol. 66(1-2) · pp. 197–207
Björn O. Roos✉(Swedish e-Science Research Centre)Per Linse(Swedish e-Science Research Centre)Per E. M. Siegbahn(Nordic Institute for Theoretical Physics)Margareta R. A. Blomberg(Nordic Institute for Theoretical Physics)
Advanced Chemical Physics StudiesPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical StudiesWave functionAtomic orbitalComplete active spaceChemistryPerturbation (astronomy)Atomic physicsPerturbation theory (quantum mechanics)Molecular orbitalQuantum mechanicsComputational chemistry
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294
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1.80
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16
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82%
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References
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
Chemical Physics · 1980 · 3,922 citations
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms
The Journal of Chemical Physics · 1970 · 5,018 citations
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