The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,
β¦ LIBER β¦
On the choice of gaussian 4f functions for use in calculations on transition metal compounds
β Scribed by Stephen P. Walch; Charles W. Bauschlicher Jr.
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 312 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0009-2614
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Note on the choice of basis set in densi
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