HPC Module: Molcas@UU
Synopsis
Adds Molcas software from the Molcas@UU distribution to your environment.
| About This Software | |
|---|---|
| Official Site | https://molcas.altervista.org |
| Tags | Sequence Alignment |
Installed Versions
| Version | Install Date | Default? |
|---|---|---|
| v8.0.15-06-18 | 2019-11-12 |
Description
Molcas is a quantum chemistry software developed by scientists to be used by scientists.
The basic philosophy behind MOLCAS is to develop methods that will allow an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states.
Citation(s)
If you use Molcas@UU in your research, please cite:
- F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. Fdez. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, R. Lindh. “Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.” Journal of Computational Chemistry, 37 (2016), 506–541. doi:10.1002/jcc.24221
Category
| Library | Programming | Software | SysAdmin |
|---|---|---|---|