Dataset Open Access
geometries and output files for CMS-PDFT gradient paper
Bao, Jie;
Hermes, Matthew R.;
Scott, Thais R.;
Sand, Andrew M.;
Lindh, Roland;
Gagliardi, Laura;
Truhlar, Donald G.
This deposist contains xyz files and input and output files as supporting data for “Analytic Gradients for Compressed Multistate Pair-Density Functional Theory,” by J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar, to be published in a special Issue of Molecular Physics dedicated to the memory of Lutosław Wolniewicz.
Files
(20.3 MB)
| Name | Size | |
|---|---|---|
|
CMS-PDFT_Gradient.tar.gz
md5:bca43db82b6f0b1495b04366d806759a |
9.9 MB | Download |
|
CMS-PDFT_Gradient.zip
md5:ceb946b061e2eaf8172905542471e66c |
10.4 MB | Download |
|
readme.txt
md5:0078e241887ef73f7bc32068569d16f7 |
180 Bytes | Download |
39
17
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 39 | 32 |
| Downloads | 17 | 15 |
| Data volume | 91.0 MB | 80.6 MB |
| Unique views | 31 | 26 |
| Unique downloads | 12 | 11 |
Indexed in
- Publication date:
- May 30, 2022
- DOI:
-
- License (for files):
- Creative Commons Attribution 4.0 International