| Autor: |
van Lenthe, J.H., Zwaans, R., van Dam, H.J.J., Guest, M.F., Quantumchemie, Dep Scheikunde |
| Rok vydání: |
2006 |
| Předmět: |
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| Zdroj: |
Journal of Computational Chemistry, 27(8), 926. John Wiley and Sons Inc. |
| ISSN: |
0192-8651 |
| Popis: |
We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well-known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general procedure is less obvious. For instance, there is no need to converge the corresponding closed-shell Hartree-Fock calculation when dealing with an open-shell species. We describe the various choices and illustrate them with test calculations, showing that the procedure is easier, and on average better, than starting from a converged minimal basis calculation and much better than using a bare nucleus Hamiltonian. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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