| Tartalom: |
http://real.mtak.hu/5317/ |
| Archívum: |
MTA Könyvtár |
| Gyűjtemény: |
Status = Published
Type = Article
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| Cím: |
A new program for effective one-electron (EHMO - ASED) calculations
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| Létrehozó: |
Tasi, Gyula
Mizukami, F.
Pálinkó, István
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| Kiadó: |
Elsevier
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| Dátum: |
1997
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| Téma: |
QA75 Electronic computers. Computer science / számítástechnika, számítógéptudomány
QD Chemistry / kémia
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| Tartalmi leírás: |
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.
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| Típus: |
Article
PeerReviewed
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| Formátum: |
text
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| Azonosító: |
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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| Kapcsolat: |
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