Semiempirical implementation of the APSLG approachстатья
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:S205
Последняя страница:S215
Аннотация:A method using a trial wave function in the form of the antisymmetrized product of strictly localized geminals (APSLG) is developed at the semiempirical level. The Hamiltonian is taken in the MINDO/3 form but with resonance parameters slightly reparametrized. The equilibrium geometries and heats of formation of a series of organic compounds are calculated by the APSLG-MINDO/3 method and compared with the experimental data and the results of SCF-MINDO/3 calculations. Two different schemes of calculation of the ionization potentials are developed and thoroughly tested. The O(N)-scalability and acceptable accuracy are proved for the proposed APSLG-MINDO/3 method.