3.3.26. Writing MOLDEN input

By default the GUESSORB, SCF, MBPT2, RASSCF, SLAPAF, LOCALISATION, and MCLR modules generate input in Molden format. The SCF, MBPT2, RASSCF, and LOCALISATION modules generate input for molecular orbital analysis, SLAPAF for geometry optimization analysis, minimum energy paths, Saddle optimization paths and IRC TS analysis, and the MCLR module generates input for analysis of harmonic frequencies. Molden files can be visualized by GV or by MOLDEN (http://www.cmbi.ru.nl/molden/).

The generic name of the input file and the actual name are different for the nodes as a reflection on the data generated by each module. Hence, the actual names (generic name) for the Molden files in each module are

  • GUESSORB module: $Project.guessorb.molden (MD_GSS)

  • SCF module: $Project.scf.molden (MD_SCF)

  • MBPT2 module: $Project.mp2.molden (MD_MP2)

  • RASSCF module: $Project.rasscf.molden (MD_CAS) for the state-averaged natural orbitals, and $Project.rasscf.x.molden (MD_CAS.x) for the state-specific natural spin orbitals, where x is the index of a CI root.

  • SLAPAF module: $Project.geo.molden (MD_GEO) for geometry optimizations, $Project.mep.molden (MD_MEP) for minimum energy paths, $Project.irc.molden (MD_IRC) for IRC analysis of a TS, and $Project.saddle.molden (MD_SADDLE) for Saddle method TS optimizations.

  • LOCALISATION module: $Project.local.molden (MD_LOC)

  • MCLR module: $Project.freq.molden (MD_FREQ)