Ignore:
Timestamp:
Feb 10, 2009, 12:04:37 PM (17 years ago)
Author:
Frederik Heber <heber@…>
Children:
c830e8e
Parents:
e08f45
Message:

Gaussian basis for MPQC input files can now be specified with -B switch

builder.cpp: -B in ParseCommandLineOptions
molecules.hpp: configuration::basis added
config.cpp: SaveMPQC() takes configuration::basis as name

File:
1 edited

Legend:

Unmodified
Added
Removed

  • molecuilder/src/molecules.hpp

    re08f45 r451d7a  
    385385                bool FastParsing;
    386386                double Deltat;
     387                string basis;
    387388
    388389                private:
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