Tasi, Gyula and Mizukami, F. and Pálinkó, István (1997) A new program for effective one-electron (EHMO - ASED) calculations. COMPUTERS AND CHEMISTRY, 21 (5). pp. 319-325. ISSN 0097-8485
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Abstract
A new efficient FORTRAN program with general applicability has been presented for performing effective one-electron quantum chemical (EHMO-ASED) calculations. It has also been shown that, using this program, a well-parameterized one-electron model can afford reliable equilibrium molecular geometries, permanent electric dipole moment vectors and total energies in a very short time. A FORTRAN program for performing the parameterization of an effective one-electron quantum chemical model has also been developed.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science / természettudomány > QA Mathematics / matematika > QA75 Electronic computers. Computer science / számítástechnika, számítógéptudomány Q Science / természettudomány > QD Chemistry / kémia |
| SWORD Depositor: | MTMT SWORD |
| Depositing User: | MTMT SWORD |
| Date Deposited: | 28 May 2013 11:23 |
| Last Modified: | 28 May 2013 11:23 |
| URI: | http://real.mtak.hu/id/eprint/5317 |
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