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Thank you again! I will try to extract from *.gms and format according to your example.
You can use NPRINT=5 in GAMESS-US input file, Fock matrix will be printed at each SCF iteration, you should take the "TOTAL FOCK OPERATOR" printed last time in the output file.
Thank you Tian! I have obtained two Fock matrices "ALPHA TOTAL FOCK MATRIX" and "BETA TOTAL FOCK MATRIX".
Should I put it in one file as two lines - "Fa(1,1) Fa(2,1) Fa(2,2) Fa(3,1) Fa(3,2) Fa(3,3) ... Fa(nbasis,nbasis)" and "Fb(1,1) Fb(2,1) Fb(2,2) Fb(3,1) Fb(3,2) Fb(3,3) ... Fb(nbasis,nbasis)" or use two separate files?
Dear Tian,
Thank you for a quick response! Please, may I ask you to give me more detailed instructions how to obtain DFT Fock matrix from Gamess US/Firefly output. I try to perform unrestricted B3LYP calculations with the highest level of NPRINT but cannot find any specific section with the matrix values in *.out(*.gms) or *.dat(PUNCH) files.
Kind regards,
Alexey
Dear developer, thank you for your wonderful multifunctional tool!
Please, may I ask you to help me with a problem. I'm working with Gamess-US and Firefly. Is it any way to perform full MO biorthogalization (biorthogalization, new energies calculation and their reordering) using Mutiwfn and these programs only? I have found your example in the manual but unfortunately Gaussian program is needed for do this.
Best regards,
Alexey
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