533. Adding a new Exchange/Correlation functional to ECCE. M06 for G03 (G09)

Nothing fancy here. I'd just like to be able to select the M06 functional, which is available in G09, using the ECCE interface.

At some point in the future I might set up separate files for G09, but for now I run G09 using the G03 files in ECCE.

See here and here for how to add basis sets to ECCE.

You'll need to edit 2-3 files. I did this in ECCE v7.0.

Edit apps/scripts/codereg/ged03theory.py

185             xcFuncChoice = ["None",
186                             "M06 (hybrid)",
187                             "SVWN 5 (local)",
188                             "SVWN 1/RPA (local)",
189                             "BLYP (nonlocal)",

Edit apps/scripts/parsers/ai.gauss03

635   if ($xcFun eq "SVWN 1/RPA (local)") {# convert our terminology to Gaussian's
 636     $result = "SVWN";
 637   } elsif ($xcFun eq "SVWN 5 (local)") {
 638     $result = "SVWN5";
 639   } elsif ($xcFun eq "M06 (hybrid)") {
 640     $result = "M06";
 641   } elsif ($xcFun eq "BLYP (nonlocal)") {

Editing apps/scripts/parsers/Gaussian-03.expt isn't necessary to get this to work, but I did it anyway. Not sure if it 'does' anything:

557       if ($method =~ /b.*3lyp/  ||
 558           $method =~ /m06/      ||
 559           $method =~ /bhandh/   ||
 560           $method =~ /vscx/     ||
 561           $method =~ /hcth407/  ||
 562           $method =~ /hcth147/  ||

You should now be able to select M06 in the Theory Details dialogue: