The MMP2 calculational method

The MMP2 calculational method

The molecular mechanics (MMP2) program and procedures for the treatment of conjugated hydrocarbons, and some of the results which they can achieve are described. The program is an updated version of the similar MMP1 program, but contains some differences. It is based on an SCF π system calculation,...

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Veröffentlicht in:Journal of computational chemistry 1987-07, Vol.8 (5), p.581-603
Hauptverfasser: Sprague, Joseph T., Tai, Julia C., Yuh, Young, Allinger, Norman L.
Format: Artikel
Sprache:eng
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Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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container_end_page 603
container_issue 5
container_start_page 581
container_title Journal of computational chemistry
container_volume 8
creator Sprague, Joseph T.
Tai, Julia C.
Yuh, Young
Allinger, Norman L.
description The molecular mechanics (MMP2) program and procedures for the treatment of conjugated hydrocarbons, and some of the results which they can achieve are described. The program is an updated version of the similar MMP1 program, but contains some differences. It is based on an SCF π system calculation, rather than on the VESCF method used earlier. All parameters are compatible with those in the MM2 program. Hence it is possible to calculate heats of formation, resonance energies, and structures for conjugated hydrocarbons in a way that is consistent with the calculations on non‐conjugated molecules. The overall results as far as structure and energy are somewhat better than they were with the MMP1 program.
doi_str_mv 10.1002/jcc.540080504
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Comput. Chem</addtitle><description>The molecular mechanics (MMP2) program and procedures for the treatment of conjugated hydrocarbons, and some of the results which they can achieve are described. The program is an updated version of the similar MMP1 program, but contains some differences. It is based on an SCF π system calculation, rather than on the VESCF method used earlier. All parameters are compatible with those in the MM2 program. Hence it is possible to calculate heats of formation, resonance energies, and structures for conjugated hydrocarbons in a way that is consistent with the calculations on non‐conjugated molecules. 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subjects Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
title The MMP2 calculational method
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