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#1 Re: Multiwfn and wavefunction analysis » GAMESS optimization .out files » 2023-06-08 12:44:57

sobereva wrote:

Do you want to let Multiwfn automatically load the wavefunction at optimized geometry?
If yes, perhaps this cannot be realized, because I found GAMESS doesn't print expansion coefficients of all orbitals for final geometry. If you have a way to make GAMESS output all orbital coefficients of final geometry in output file, I can modify Multiwfn to load them instead of loading the EIGENVECTORS of the initial geometry.

I do no think this is accurate, GAMESS-US does print the molecular orbitals block after the optimization being finished. Maybe I am missing something ? In all my optimization files, after the "***** EQUILIBRIUM GEOMETRY LOCATED *****" it prints the coordinates of all atoms followed by a "MOLECULAR ORBITALS" block. What is missing in that block ? For the 1st step in the geometry optimization this block appears as "EIGENVECTORS" which it is what you are using but the name changes after geometry convergence. I have surpassed this difficult by reading the eigenvectors and doing a PROP type calculation and writing the initial orbitals (PRTMO=.TRUE. in $GUESS group) and then changing the part where it read "INITIAL GUESS ORBITALS" to read "EIGENVECTORS". Hope this information is useful.

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