A useful utility program for all Gaussian version users: ZEKA

This study focuses on ZEKA, a time-saving utility calculation program for researchers using the Gaussian 03, Gaussian 09 and Gaussian 16 molecular modeling and calculation programs. The magnetic, vibrational, electro-optic, some NLO and NBO properties of the compound whose structure is resolved with the Gaussian program are calculated by taking the necessary data from its .log output file and placing them in the relevant formulas. The ZEKA utility program completes such calculations in a very short time interval of approximately 300-400 milliseconds (ms) for an average-sized molecular structure, depending on the size of its log file. These processes require the researcher to spend a lot of time on this work. In addition, the fact that the calculations are performed by the human factor may cause some unwanted errors. The ZEKA utility program will enable researchers to both make the best use of their limited time and prevent errors caused by human factors.

Authors

Publication Details

Journal
Journal of Scientific Reports-A
Published
2025-06-30
DOI
https://doi.org/10.59313/jsr-a.1603768
Primary Topic
Surface Chemistry and Catalysis
Type
article
Field-Weighted Citation Impact
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article

A useful utility program for all Gaussian version users: ZEKA

Zeki Kartal, Kamil Kartal
Journal of Scientific Reports-A
Surface Chemistry and Catalysis
article

A useful utility program for all Gaussian version users: ZEKA

Zeki Kartal, Kamil Kartal
article en

Abstract

This study focuses on ZEKA, a time-saving utility calculation program for researchers using the Gaussian 03, Gaussian 09 and Gaussian 16 molecular modeling and calculation programs. The magnetic, vibrational, electro-optic, some NLO and NBO properties of the compound whose structure is resolved with the Gaussian program are calculated by taking the necessary data from its .log output file and placing them in the relevant formulas. The ZEKA utility program completes such calculations in a very short time interval of approximately 300-400 milliseconds (ms) for an average-sized molecular structure, depending on the size of its log file. These processes require the researcher to spend a lot of time on this work. In addition, the fact that the calculations are performed by the human factor may cause some unwanted errors. The ZEKA utility program will enable researchers to both make the best use of their limited time and prevent errors caused by human factors.

Journal of Scientific Reports-A(061)
Openalex Percentile: Top 73%
Surface Chemistry and Catalysis
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A useful utility program for all Gaussian version users: ZEKA — Zeki Kartal, Kamil Kartal · Journal of Scientific Reports-A (2025) | TGRS Research Map | TGRS