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Atomic natural orbital basis sets for transition metals |
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| Authors: | Charles W. Bauschlicher Jr. Peter R. Taylor |
| Affiliation: | (1) NASA Ames Research Center, 94035-1000 Moffett Field, CA, USA;(2) ELORET Institute, 94303 Palo Alto, CA, USA;(3) Present address: San Diego Supercomputer Center, P.O. Box 85608, 92186-9784 San Diego, CA, USA |
| Abstract: | Summary We show that atomic natural orbitals are an excellent way to contract transition-metal basis sets, even though the different low-lying electronic states may have very different basis set requirements. |
| Keywords: | Natural orbitals Atomic NOs Transition-metal basis sets |
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