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- W2036221570 abstract "The efficiency of modified virtual orbitals (MVO) of ionic type and of approximate orthogonalized natural orbitals (ONO) in the CI-SD calculations was studied for O3 and SO2 molecules and compared with the commonly used canonical virtual orbitals (CVOs). The systems studied represent a class of electron-rich molecules, in which the number of valence electron pairs exceeds substantially the number of formal chemical bonds. We found that the modified orbitals of the types studied appear to be less effective for these systems than in the similar calculations for the AHn type molecules. Physical reasons for this difference were discussed. The evolution of spatial properties of virtual orbitals within the modification process was analyzed. © 1996 John Wiley & Sons, Inc." @default.
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- W2036221570 title "Modifications of virtual orbitals in the limited CI calculations for electron-rich molecules" @default.
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- W2036221570 doi "https://doi.org/10.1002/(sici)1097-461x(1996)60:5<1027::aid-qua9>3.0.co;2-2" @default.
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