OpenMolcas is a quantum chemistry package available at
The citation for OpenMolcas is the following [this will be updated when the article is accepted and online]:
I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer , M. Johansson, E. Källman, S. Keller, S. Knecht, G. Kovacevic, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, , M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, L. K. Sørensen, C. Stein, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, P.-O. Widmark, S. Wouters, J. P. Zobel, and R. Lindh, OpenMolcas: From Source Code to Insight, Journal of Chemical Theory and Computation, submitted by RL on May 31, 2019. Manuscript no. ct-2019-00532s.
OpenMolcas evolved from Molcas. The final version of Molcas was 8.2, and it was described in the following article:
"Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table," F. Aquilante, J. Autschbach, R. K. Carlson, L. Chibotaru, M. G. Delcey, L. De Vico, I. F. 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, Journal of Computational Chemistry 37, 506-541 (2016). doi.org/10.1002/jcc.24221
Minnesota coauthors (at Minnesota at the time the work was done) of Molcas 8.2 are R. K. Carlson, L. Gagliardi, M. Hermes, C. E. Hoyer, G. Li Manni, D. Ma, and D. G. Truhlar.
OpenMolcas has all or most of the capabilites described in that article plus several new ones contributed by many workers at many institutions. At Minnesota we have made several enhancements beyond what is in version 8.2, and the authors of these enhancements in OpenMolcas are: J. J. Bao, S. S. Dong, L. Gagliardi, C. E. Hoyer, K. M. Kidder, A. Sand, T. Scott, K. Sharkas, and D. G. Truhlar.
Minnesota enhancements of OpenMolcas that are fully available from the Gitlab site:
"Analytic Gradients for Complete Active Space Pair-Density Functional Theory," A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi, Journal of Chemical Theory and Computation 14, 126-138 (2018). doi.org/10.1021/acs.jctc.7b00967
"State-Interaction Pair-Density Functional Theory," A. M. Sand, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi, The Journal of Chemical Physics 149, 024106 (2018). doi.org/10.1063/1.5036727
Usage: DFCF=f_exch f_corr
Default: DFCF=1.0 1.0
Example 1: &SCF; KSDFT=BLYP; DFCF=1.0 0.9
Example 2: &MCPDFT; KSDFT=TPBE; DFCF=1.25 0.5
In the near future, more of our added capabilities will be added to the Gitlab repository, and the present Web page will be updated to give more information about the Minnesota-added capabilities of OpenMolcas.
A description of the MC-PDFT capabilities in OpenMolcas (as of 2018 November 9) is given in 181109MCPDFTinOpenMolcas.pdf
Some input files for MC-PDFT in OpenMolcas are given in 181109OpenMolcasSampleInputFiles.txt