Update to work with ORCA v6.x.x#2
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benjamindonnachie wants to merge 6 commits intomoldis-group:mainfrom
Open
Update to work with ORCA v6.x.x#2benjamindonnachie wants to merge 6 commits intomoldis-group:mainfrom
benjamindonnachie wants to merge 6 commits intomoldis-group:mainfrom
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Check ORCA return code.
GRIDx has been deprecated. Replaced with DEFGRID3. Also add VeryTightSCF for method_opt_freq
IR Spectrum section now has five header lines in ORCA v6.
Note that updated to run with ORCA v6.
Remove deprecated option 'GridX9'.
Additional updates to improve accuracy - added Mass2016, VeryTightSCF and VeryTightOpt options.
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Initial updates to Pople to run with ORCA v6.x.x