#P GFINPUT IOP(6/7=3)
#P switches on printing of SCF convergence, GFINPUT switches on printing of Basis Set info, and IOP(6/7=3) switches on printing of all MO's. GAUSSIAN 94/98 per default uses the redundant coordinates optimization procedure resulting in only cartesian coordinates being available on the output file. Molden will covert these into a z-matrix which in general will have lost the dummys and therefore symmetry at the z-matrix level. Use the gaussian keyword opt=z-matrix to get z-matrices on the output.
When using Molden with GAUSSIAN 92 and older versions, use:
#P GFINPUT IOP(6/7=1)
Never use output of compound jobs
(f.i. an optimisation followed by a frequency calculation, gaussian keywords opt freq ). You should split up
the output of compound jobs into separate files, for Molden
to work correctly.
Molden will warn you:
WARNING: composite optimisation/frequency job The frequency job should be a separate file With First line: Entering Gaussian SystemTo split up the file, look for the string Normal termination of Gaussian , this is the end of the first run, now split the file up in two parts. (In the vi editor:
/Normal termination :.,$w output2 :.,$d :x)
Be sure to add the following line to the second file:
Entering Gaussian System
You should use the molden keyword GAUCUB=filename instead of the molden keyword FILE=filename to specify a cube file in the keyword mode.