|
9 | 9 | [](https://buymeacoffee.com/ss0832) |
10 | 10 |
|
11 | 11 | [](https://pepy.tech/projects/multioptpy) |
12 | | -[](https://doi.org/10.5281/zenodo.17973395) |
| 12 | +[](https://doi.org/10.5281/zenodo.18529521) |
| 13 | + |
| 14 | + |
13 | 15 |
|
14 | 16 | If this tool helped your studies, education, or saved your time, I'd appreciate a coffee! |
15 | 17 | Your support serves as a great encouragement for this personal project and fuels my next journey. |
@@ -137,11 +139,11 @@ References are given in the source code. |
137 | 139 | After downloading the repository using git clone or similar commands, move to the generated directory and run the following: |
138 | 140 | python command |
139 | 141 | ``` |
140 | | -python optmain.py SN2.xyz -ma 150 1 6 -pyscf -elec -1 -spin 0 -opt rsirfo_block_fsb -modelhess |
| 142 | +python optmain.py SN2.xyz -ma 150 1 6 -pyscf -elec 0 -spin 0 -opt rsirfo_block_fsb -modelhess |
141 | 143 | ``` |
142 | 144 | CLI command (arbitrary directory) |
143 | 145 | ``` |
144 | | -optmain SN2.xyz -ma 150 1 6 -pyscf -elec 0 -spin 0 -opt rsirfo_block_fsb -modelhess |
| 146 | +optmain SN2.xyz -ma 150 1 6 -pyscf -elec -1 -spin 0 -opt rsirfo_block_fsb -modelhess |
145 | 147 | ``` |
146 | 148 | python command |
147 | 149 | ``` |
@@ -392,13 +394,13 @@ If you use MultiOptPy in your research, please cite it as follows: |
392 | 394 | month = dec, |
393 | 395 | year = 2025, |
394 | 396 | publisher = {Zenodo}, |
395 | | - version = {v1.20.4}, |
396 | | - doi = {10.5281/zenodo.17973395}, |
397 | | - url = {https://doi.org/10.5281/zenodo.17973395} |
| 397 | + version = {v1.20.8}, |
| 398 | + doi = {10.5281/zenodo.18529521}, |
| 399 | + url = {https://doi.org/10.5281/zenodo.18529521} |
398 | 400 | } |
399 | 401 | ``` |
400 | 402 | ``` |
401 | | -ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.4). Zenodo. https://doi.org/10.5281/zenodo.17973395 |
| 403 | +ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.8). Zenodo. https://doi.org/10.5281/zenodo.18529521 |
402 | 404 | ``` |
403 | 405 |
|
404 | 406 | ## Setting Up an Environment for Using NNP(UMA) on Windows 11 |
|
0 commit comments