five

A new version of the program for the generation of symmetry-adapted functions for molecular calculations

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Mendeley Data2023-02-23 更新2024-06-26 收录
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Abstract A few hundred changes in the original code written in ICL 4-72 FORTRAN have been made. A new version can be compiled without any difficulties by standard FORTRAN 77 compilers Title of program: SYMMET VERSION 2 Catalogue Id: AAPD_v2_0 [ABRA] Nature of problem The group theory is used for the classification of the electron states of molecules and the transformation of the matrix eigenvalue problem to a quasidiagonal form. If the p-basis on any atom is used, the group analysis of the vibrational problems can also be made. Versions of this program held in the CPC repository in Mendeley Data AAPD_v1_0; SYMMET; 10.1016/0010-4655(81)90087-4 AAPD_v2_0; SYMMET VERSION 2; 10.1016/0010-4655(90)90068-C This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间:
2019-12-22
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