3.27 Writing MOLDEN input

By default the SCF, RASSCF, CASVB, SLAPAF, and MCLR modules generate input in Molden format. The SCF and RASSCF modules generate input for molecular orbital analysis, CASVB for valence bond orbital analysis, SLAPAF for geometry optimization analysis, and the MCLR module generates input for analysis of harmonic frequencies. For further details consult

http://www.caos.kun.nl/ shaft/molden/molden.html.

The generic name of the input file is MOLDEN. However, the actual name is different for the nodes as a reflection on the data generated by each module. Hence, the actual names for MOLDEN in each module are

• SCF module: $Project.MolDen.scf.input
• RASSCF module: $Project.MolDen.rasscf.input for the state-averaged natural orbitals, and $Project.MolDen.rasscf.x.input for the state-specific natural spin orbitals, where x is the index of a CI root.
• CASVB module: $Project.MolDen.casvb.input
• SLAPAF module: $Project.MolDen.geo.input
• MCLR module: $Project.MolDen.freq.input