25 lines
1.1 KiB
Plaintext
25 lines
1.1 KiB
Plaintext
#%Module1.0
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module-whatis "ORCA"
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module-url "https://www.kofo.mpg.de/en/research/services/orca"
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module-license "See $PREFIX/bin/EULA_ORCA_2021.pdf"
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module-maintainer "Marc Caubet Serrabou <marc.caubet@psi.ch>"
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module-help "
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ORCA is a flexible, efficient and easy-to-use general purpose tool for
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quantum chemistry with specific emphasis on spectroscopic properties of
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open-shell molecules. It features a wide variety of standard quantum
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chemical methods ranging from semiempirical methods to DFT to single-
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and multireference correlated ab initio methods. It can also treat
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environmental and relativistic effects.
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Due to the user-friendly style, ORCA is considered to be a helpful tool
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not only for computational chemists, but also for chemists, physicists
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and biologists that are interested in developing the full information
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content of their experimental data with help of calculations.
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"
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setenv ORCA_PATH $PREFIX/bin
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prepend-path PATH $PREFIX/bin
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prepend-path LD_LIBRARY_PATH $PREFIX/bin
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