CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
DEVELOPMENT OF AN ALGORITHM AND METHOD OF RECORD TRANSFORMATION OF ATOMIC AND MOLECULAR SYSTEMS
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Read | Smirnova Yulia A., Golovatskaya Lesya I. DEVELOPMENT OF AN ALGORITHM AND METHOD OF RECORD TRANSFORMATION OF ATOMIC AND MOLECULAR SYSTEMS // Caspian journal : management and high technologies. — 2022. — №2. — pp. 61-67. |
Smirnova Yulia A. - Astrakhan State University, Astrakhan, Russian Federation
Golovatskaya Lesya I. - Caspian Institute of Sea and River Transport named after general-admiral F.M. Apraksin - branch of the Federal State Budgetary Educational Institution of Higher Education "Volga State University of Water Transport", Astrakhan, Russian Federation
The article describes algorithm and method of transformation of atomic-molecular systems records. The list of different record forms is given, the analysis of record structure is carried out and the process of program development for conversion of Z-matrices into different formats and forms of data records in a file is actualized. In the process, the data formats in quantum-chemical programs are reviewed and used: Gaussian, GAMESS, MOPAC. As a result of the research, a certificate of registration of a computer program was obtained. The program can be used in the educational process at the departments of chemistry, biology, as well as for the laboratory of mathematical modeling in chemical areas. Functionality: the program makes a link between quantum-chemical programs. For example, MOPAC helps to draw a molecule and to upload its construction data. On the basis of the data the program forms Z-matrix of internal coordinates and writes it in a text file .txt, in which the code of start of calculation of stable structure in GAMESS is already set. The considered approach allows to increase efficiency in creation of records of atomic-molecular systems, to carry out comparative and scientific quantum-chemical calculations, to reduce time for definition of stable structure of molecular components and to receive ready Z-matrix.
Key words: algorithm, atomic-molecular systems, Gaussian, GAMESS, MOPAC, transformation, conversion