HI @ all
Probably a stupid question, but I just recently started with Psi.
How can I read in previous 180-files (where the SCF orbitals should be stored) for a new simulation (when “guess” is set to “read”)?!
Thanks in advance
HI @ all
Probably a stupid question, but I just recently started with Psi.
How can I read in previous 180-files (where the SCF orbitals should be stored) for a new simulation (when “guess” is set to “read”)?!
Thanks in advance
Hi,
If you already have the files in your current directory, and you want to restart the SCF from these orbitals, you should use
energy(‘scf’, restart_file=’./name_of_your_file’)
and that should work.
Hi,
thanks for your answer, it worked