期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 14, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0005081
关键词
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资金
- Supercomputing Wales project - European Regional Development Fund (ERDF) via Welsh Government
- EPSRC [EP/R014183/1]
- European Research Council (ERC) [320723]
- Deutsche Forschungsgemeinschaft (DFG)
- Engineering and Physical Sciences Research Council (EPSRC)
- Technologie-Transfer-Initiative GmbH an der Universitat Stuttgart (TTI GmbH)
- EPSRC [EP/R014183/1] Funding Source: UKRI
Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding, and anharmonic vibrational spectra. In addition to conventional input-file specification of calculations, Molpro calculations can now be specified and analyzed via a new graphical user interface and through a Python framework.
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