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Molby: コミット

Molecular Modeling Software


コミットメタ情報

リビジョン13823985b22e87fa3a8ec73b1c9fd6fcd0a77477 (tree)
日時2022-02-12 22:17:34
作者Toshi Nagata <alchemist.2005@nift...>
コミッターToshi Nagata

ログメッセージ

On creating GAMESS input, use internal flag must be valid for SADPOINT and IRC runs

変更サマリ

差分

--- a/Scripts/gamess.rb
+++ b/Scripts/gamess.rb
@@ -896,7 +896,7 @@ class Molecule
896896 if (hash["dft"] || 0) != 0 && hash["dfttype"]
897897 h["DFTTYP"] ||= hash["dfttype"]
898898 end
899- if (hash["use_internal"] || 0) != 0 && (hash["runtype"] == 2 || h["RUNTYP"] == "OPTIMIZE")
899+ if (hash["use_internal"] || 0) != 0 && (hash["runtype"] >= 2 || h["RUNTYP"] == "OPTIMIZE" || h["RUNTYP"] == "SADPOINT" || h["RUNTYP"] == "IRC")
900900 nzvar = natoms * 3 - 6 # TODO: 3N-5 for linear molecules
901901 h["NZVAR"] ||= nzvar.to_s
902902 else
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