Changeset f23d7d for molecuilder/src/molecules.hpp

Timestamp:

Feb 9, 2009, 11:17:38 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

2218dca

Parents:

97c751

Message:

Basis for MPQC can now be specified via command line switch

• -B is ParseCommandLineOptions added
• configuration::basis added, set to 3-21G in constructor
• used in configuration::SaveMPQC()

File:

• molecuilder/src/molecules.hpp (modified) (1 diff)

molecuilder/src/molecules.hpp

@@ -387 +387 @@
     bool FastParsing;
     double Deltat;
+    string basis;
 
     private: