I hereby claim:
- I am mretegan on github.
- I am mretegan (https://keybase.io/mretegan) on keybase.
- I have a public key ASBlDexD1ekwXWZjZd2a7eJqCfC9RrsC01QSm5r0lADVhQo
To claim this, I am signing this object:
Marius Retegan mretegan
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
mretegan
/ keybase.md
Created
October 11, 2016 20:17
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| """ | |
| (c) 2013, 2019, 2022 Marius Retegan | |
| License: BSD-2-Clause | |
| Description: Create a .cube file of the molecular electrostatic | |
| potential (MEP) using ORCA. | |
| Run: python mep.py basename npoints nprocs (e.g. python mep.py water 40 2). | |
| Arguments: basename - file name without the extension; | |
| this should be the same for the .gbw and .scfp. | |
| npoints - number of grid points per side | |
| (80 should be fine) |