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.
Keywords
Gaussian molecular modeling program Gaussian calculation program structural properties of compounds Gaussian output file (.log) ZEKA utility program
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Details
| Primary Language | English |
|---|---|
| Subjects | Atomic and Molecular Physics |
| Journal Section | Research Articles |
| Authors | |
| Publication Date | June 30, 2025 |
| Submission Date | December 18, 2024 |
| Acceptance Date | April 8, 2025 |
| Published in Issue | Year 2025 Issue: 061 |
