Commit: d9574517255dda3f3157ee64302632ab15f4da7f - MolDS (git)

Commit MetaInfo

• Revision: d9574517255dda3f3157ee64302632ab15f4da7f (tree)
• Zeit: 2013-08-01 01:26:22
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Zindo/S is added to enable theoris of excited RPMD. #31221

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1449 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: src/rpmd/RPMD.cpp

Diff

--- a/src/rpmd/RPMD.cpp
+++ b/src/rpmd/RPMD.cpp
@@ -317,6 +317,7 @@ void RPMD::SetEnableTheoryTypes(){
 
    // excited state
    this->enableExcitedStateTheoryTypes.clear();
+   this->enableExcitedStateTheoryTypes.push_back(ZINDOS);
    this->enableExcitedStateTheoryTypes.push_back(MNDO);
    this->enableExcitedStateTheoryTypes.push_back(AM1);
    this->enableExcitedStateTheoryTypes.push_back(AM1D);