PyBerny¶
PyBerny is an optimizer of molecular geometries with respect to the total energy, using nuclear gradient information.
homepage: https://github.com/jhrmnn/pyberny
| version | versionsuffix | toolchain |
|---|---|---|
0.6.2 |
-Python-3.8.2 |
intel/2020a |
0.6.3 |
foss/2022a |
|
0.6.3 |
foss/2022b |
(quick links: (all) - 0 - a - b - c - d - e - f - g - h - i - j - k - l - m - n - o - p - q - r - s - t - u - v - w - x - y - z)