Command Convert

Command format

Convert Source Type [WhichVectors]

Where Source is the output file from the Quantum Chemistry program and Type is one of the following Quantum Chemistry programs, WhichVectors is used in the Mesa conversion to indicate which vectors to read from the output


Gaussian 03, Gaussian 09, or Gaussian 16. In Gaussian one should USE the "6D 10F Gfinput PUNCH=MO" options with "cat fort.7" run after Gaussian.
for molden data file from Molpro or OpenMolcas. In OpenMolcas use "cartesian all" with the "Native input" mode so that the Molden file is in terms of cartesian Gaussian functions.
read .dat file from GAMESS with the PLTORB=.TRUE. output option, also use NPUNCH=1 in the in the SCF data set to only produce the occupied orbitals
read output from MESA from m101 for geometry and basis set, m401 for the orbitals from the checkpoint file, WhichVectors, if present, posssible values are BeforeSchmidt, AfterSchmidt, or Final, and if not present the default is BeforeSchmidt

Optional data records used

Examples of use