Changeset 45d5cc

Timestamp:

Oct 12, 2008, 3:58:48 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

26f52a

Parents:

139f8c

Message:

changed basis set for mpqc from STO-3G to 3-21G (more stable with Calcium) in config::SaveMPQC()

File:

• molecuilder/src/config.cpp (modified) (3 diffs)

molecuilder/src/config.cpp

@@ -1090 +1090 @@
   *output << "\tdo_gradient = yes" << endl;
   *output << "\tmole<CLHF>: (" << endl;
-  *output << "\t\tmolecule<Molecule>: (" << endl;
-  *output << "\t\t\tunit = " << (IsAngstroem ? "angstrom" : "bohr" ) << endl;
-  *output << "\t\t\t{ atoms geometry } = {" << endl;
+  *output << "\t\tmaxiter = 200" << endl;
+  *output << "\t\tbasis = $:basis" << endl;
+  *output << "\t\tmolecule = $:molecule" << endl;
+  *output << "\t)" << endl;
+  *output << ")" << endl;
+  *output << "molecule<Molecule>: (" << endl;
+  *output << "\tunit = " << (IsAngstroem ? "angstrom" : "bohr" ) << endl;
+  *output << "\t{ atoms geometry } = {" << endl;
   center = mol->DetermineCenterOfAll(output);
   // output of atoms
@@ -1105 +1110 @@
         if (Walker->type == runner) { // if this atom fits to element
           AtomNo++;
-          *output << "\t\t\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
+          *output << "\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
         }
       }
@@ -1111 +1116 @@
   }
   delete(center);
-  *output << "\t\t\t}" << endl;
-  *output << "\t\t)" << endl;
-  *output << "\t\tbasis<GaussianBasisSet>: (" << endl;
-  *output << "\t\t\tname = \"STO-3G\"" << endl;
-  *output << "\t\t\tmolecule = $:mpqc:mole:molecule" << endl;
-  *output << "\t\t)" << endl;
-  *output << "\t)" << endl;
+  *output << "\t}" << endl;
+  *output << ")" << endl;
+  *output << "basis<GaussianBasisSet>: (" << endl;
+  *output << "\tname = \"3-21G\"" << endl;
+  *output << "\tmolecule = $:molecule" << endl;
   *output << ")" << endl;
   return true;