Hello psi4 community !
I am looking for a binary file that contains all the MO coefficients and the AO basis information (exponents, coordinates of GTOs, …) in double precision.
For now, I am using the fchk extension file generated by psi4. The problem is that it gives values in single precision. Maybe there is a better way to extract those informations, that I didn’t find ?
FYI, I need this to interface a new localization scheme I am working on (written in FORTRAN) with psi4. I already interfaced the scheme with another code in double precision, and I’d like to have the same using psi4.
Thank you very much,