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Dear Jxzou,
thank you very much for the detailed answer. Unfortunately, I have no access to Gaussian. However, I use external basis set files in Firefly, i.e., the basis set is printed in the PUNCH file (which is DAT in GAMESS). I wonder whether dat2fch sees these. The programs dat2fch and fch2mkl are apparently not part of Multiwfn, where can I find them?
I run the same RHF run with ORCA and Firefly, then converted the GBW file and the GMS file each to MKL. I see that the coefficients of d-orbitals are ordered in GAMESS as XX,YY,ZZ,XY,XZ,YZ and in ORCA as dz2, dxz, dyz, dx2y2, dxy
I am thinking of writing a small program that transforms the GAMESS coefficients from the MKL file to the ORCA format as MKL file, and then re-transform MKL to GBW. Unless you have already a set of programs that can do this.
best regards,
Bernhard
First: Is there any way to search the forum? Perhaps this has been asked before, but I do not see a "search" option.
Second: I am new to Multiwfn. I want to transfer orbitals from a MCSCF calculation with Firefly as starting orbitals to ORCA. I encounter several problems:
a) I can read the orbitals from a RHF calculation by Firefly into Multiwfn and export as MKL file, using:
main function 100, subfunction 2, option 9, set filename, y
But the orca_2mkl utility hangs reading this file (at "orbitals").
Inspection fo the files reveals: Firefly prints 439 MOs for this molecule, but 460 coefficients for each MO. I use the SVP basis with spherical d-functions (D5=.T.). The system has 21 "heavy atoms", i.e. width d-polarization functions. Apparently, Firefly prints the 460 coefficients of the cartesian functions, but uses 439 basis functions internally. Multiwfn recognizes 460 basis functions, printing a 460x460 matrix to the MKL file, filling the last 21 columns with zeros. Apparently this is not recognized by orca_2mkl
Is there any way to avoid this?
b) I can not read the orbitals from a MCSCF calculation, Multiwfn report the error: unable to find orbital coefficient field
Firefly prints two sets of orbitals: 1) the MCHF Natural orbitals (a 460x84 matrix: 460 AOs and 84 occupied orbitals) and 2) the MCHF optimized orbitals (a 460x439 matrix). but when I copy the text:
------------
EIGENVECTORS
------------
before the optimized orbitals, they are recognized. But the generated MKL file is not recognized by orca_2mkl.
When I do the RHF calculation with ORCA and convert the GBW file to MKL, it prints 439 coefficients per MO.
I seems I need a routine that contracts the coefficients of the 6 cartesian d-orbitals to 5 spherical coefficients. Is there an option in Multiwfn?
many thanks
Bernhard
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