Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 118, Issue 33, Pages 6435-6439Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp5019263
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Funding
- Italian MIUR
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The n-electron valence state perturbation theory makes use of zero-order wave functions whose energies are endowed with a direct physical interest, describing various processes occurring in the active space (removal/addition of one or two electrons, electronic excitations). It is shown that the zero-order energies related to the process of removal of an electron from the active space provide a reasonable and cheap approximation to the vertical ionization potentials. The zero-order energies referring to the process of an electronic excitation within the active space can also provide a first approximation to electronic transition energies, provided that a careful choice of the active molecular orbitals is performed. Test calculations have been carried out on the molecules N-2 and H2CO.
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