Commit: b5f752b3eb9c6485e542dbdea6d385f55f3ff588 - MolDS (git)

Commit MetaInfo

• Revision: b5f752b3eb9c6485e542dbdea6d385f55f3ff588 (tree)
• Zeit: 2013-03-09 07:16:58
• Autor: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

refactoring Cndo2::GetGaussianOverlapAOsSaSb #30829

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1311 1136aad2-a195-0410-b898-f5ea1d11b9d8

Ändern Zusammenfassung

• modified: src/cndo/Cndo2.cpp

Diff

--- a/src/cndo/Cndo2.cpp
+++ b/src/cndo/Cndo2.cpp
@@ -4192,7 +4192,7 @@ double Cndo2::GetGaussianOverlapAOsSaSb(double gaussianExponentA,
             /(gaussianExponentA+gaussianExponentB);
    temp2 = -1.0* gaussianExponentA*gaussianExponentB
             /(gaussianExponentA+gaussianExponentB);
-   value = pow(temp1, 1.5)*exp(temp2*pow(rAB, 2.0));
+   value = pow(temp1, 1.5)*exp(temp2*rAB*rAB);
    return value;
 }