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Selection of terms for a CI wavefunction to preserve potential surface features |
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| Authors: | Richard C. Raffenetti Kang Hsu Isaiah Shavitt |
| Affiliation: | (1) Battelle Memorial Institute, 43201 Columbus, Ohio, USA;(2) Institute for Computer Applications in Science and Engineering, Mail Stop 132C, NASA Langley Research Center, 23665 Hampton, Virginia, USA;(3) Department of Chemistry, The Ohio State University, 43210 Columbus, Ohio, USA;(4) Present address: Chemistry Division, Argonne National Laboratory, 60439 Argonne, IL |
| Abstract: | A cumulative selection procedure for choosing configuration functions for inclusion in CI calculations is described. The objective of the method is to obtain equal energy loss, relative to unselected calculations, for different states and different regions of the potential surface. Results obtained from calculations on the BH molecule indicate an overall advantage in comparison to the threshold selection procedure, particularly with regard to molecular geometry changes. |
| Keywords: | Configuration functions for CI calculations, selection of |
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