HPC Module: Molpro
Synopsis
Adds Molpro software to your environment.
| About This Software | |
|---|---|
| Official Site | https://www.molpro.net |
| Tags |
Installed Versions
| Version | Install Date | Default? |
|---|---|---|
| 2018.2.0 | 2019-01-07 | |
| 2019.2.0 | 2019-08-22 | |
| 2020.1.1 | 2020-10-05 | |
| 2021.2-mpipr | 2021-06-23 | |
| 2021.2-sockets | 2021-06-23 | |
| 2021.2.1-mpipr | 2021-10-06 | |
| 2021.2.1-sockets | 2021-10-06 | |
| 2021.3.1-mpipr | 2021-12-09 | |
| 2021.3.1-sockets | 2021-12-09 | |
| 2022.2.2-mpipr | 2022-06-23 | |
| 2022.2.2-sockets | 2022-06-23 | |
| 2022.3.0-sockets | 2023-06-09 | |
| 2022.3.1-mpipr | 2023-06-09 | |
| 2023.2.0-mpipr | 2023-10-02 | |
| 2023.2.0-sockets | 2023-10-02 | |
| 2024.1.0-mpipr | 2024-02-09 | |
| 2024.1.0-sockets | 2024-02-09 |
Description
Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors. It comprises efficient and well parallelized programs for standard computational chemistry applications, such as DFT with a large choice of functionals, as well as state-of-the art high-level coupled-cluster and multi-reference wave function methods. Electronically excited states can be treated using MCSCF/CASSCF, CASPT2, MRCI, or FCI methods, or by response methods such as TDDFT, CC2, and EOM-CCSD. There are many modules for computing molecular properties, geometry optimization, calculation of harmonic and anharmonic vibrational frequencies, and further wave function analysis. Analytical energy gradients are available for DFT, HF, MP2, MP2-F12, CCSD, CCSD-F12, DCSD, QCISD, QCISD(T), CASSCF, and CASPT2. Density fitting (DF or RI) approximations can speed up DFT and MP2 calculations with large basis sets by orders of magnitude, and explicitly correlated methods [MP2-F12, CCSD(T)-F12, CASPT2-F12, MRCI-F12] minimize basis set incompleteness errors to yield near CBS quality results with triple-zeta basis sets. Combined with local approximations and efficient parallelizations, high-level methods [PNO-LMP2-F12, PNO-LCCSD(T)-F12] can be be applied to large molecules of chemical interest, yielding unprecedented accuracy (for a recent review see WIREs Comput Mol Sci. 2018, e1371). Furthermore, WF-in-DFT embedding or QM/MM methods can be used to extend the applicability of ab initio methods to large systems of chemical or biochemical interest. A review with a number of benchmark examples can be found in H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby and M. Schütz, WIREs Comput Mol Sci 2, 242-253 (2012), doi:10.1002/wcms.82.
Molpro is very easy to use for standard applications, but also includes many advanced options for expert applications. It runs under UNIX/Linux (2.6.32 kernel onwards) and OS-X (Mountain Lion onwards). Molpro can also be used as a platform for development.
The Molpro team constantly works on improving and extending the functionality and documentation of the program. Any suggestions for improvements are welcome and should be sent to molpro@molpro.net.
This version uses the sockets GA runtime.
Citation(s)
Please consult the following web page for reference information:
https://www.molpro.net/manual/doku.php?id=references
Category
| Library | Programming | Software | SysAdmin |
|---|---|---|---|