Automation of ORCA M-L computations in the mode of Jensen et al., J Chem Phys 126, 014103 (2007) (doi:10.1063/1.2406071)
Depends on functionality implemented in OpenAnharmonic (http://github.com/bskinn/opan)
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run_jensen
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List of commits on branch master.Unverified
51676084dd43c09536eddfa1eae0cc4fbe13c632compat: hess.freq now 1-D vector
bbskinn committed 9 years ago
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b311799f51b840576628ae4a3fcc519402bf54ceBUGFIX: No longer skips high refmults
bbskinn committed 9 years ago
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b6eb97b41c54fde3c30f195341a801c6d8bf14f6write_csv REMOVED from main execution functions
bbskinn committed 9 years ago
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74dbc433be8e6dd4cdd0f9ec11f329a1004a83f1BUGFIX: Robustified recover_results to missing files
bbskinn committed 9 years ago
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481aae669f23415bf4b47fb51e74640275067887Updated run methods to use opan.utils as subpackage
bbskinn committed 9 years ago
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1ca19851c9bac71e5cdca18bd951ab0cfc6f530bFixed error message on zero/imag freq
bbskinn committed 9 years ago