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Thanks! Exactly what I am looking for!
Thanks for your speedy reply! That is okay. Could you point to the resources of doing the Cartesian (C) to spherical (S) transformation so that I can try implementing one by myself? I would expect the transformation is done as <MOcoeff_C> = <C2S><MOcoeff_S>, so the inverse transformation can be easily done in principle? Thanks!
Dear Multiwfn developers,
I have a molden file generated by a quantum chemistry software in which the basis set is represented in Cartesian coordinates (i.e., 6 basis functions for d orbitals). I would like to convert this molden file into the .gbw file via orca_2mkl too as ORCA's initial guess wfn (I have a script to convert molden file to molekel file first). However, this conversion failed because ORCA by default only accepts basis sets in spherical representation (i.e., 5 basis functions for d orbitals). I am wondering is there any tools in multiwfn that can take the molden file with Cartesian basis set as input, convert the information (MO coefficients, occupation numbers, etc.) to that of a corresponding spherical basis set, and finally output the new molden file?
Best regards,
Chenru
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