Beispiel-Rechnungen mit den Programmen wfhmo und wfppp
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MO Programme HMO and PPP Pariser-Parr-Pople pi-SCF. |
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Dokumentation WFPPP FORTRAN Programm (PDF)
pi-System |
HMO |
PPP pi-SCF |
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Input-file: hexatriene.mol
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Output-files: MOs-files: |
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Input-file: benzene.mol
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Output-files: MOs-files: |
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Input-file: fulvene.mol
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Output-files: MOs-files: |
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Input-file: pentacyanin.mol
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Output-files: MOs-files: |
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Input-file: naphthalin.mol
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Output-files: MOs-files: |
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Input-file: azulen.mol
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Output-files: MOs-files: |
