Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 86

HDF5 input orbitals?

Dear Community,

is it possible to start an SCF calculation from h5 HDF5 file?
Is there a keyword for that?
What would happen if I feed h5 as INPORB?

Thank you.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: HDF5 input orbitals?

Yes, you can use h5 orbitals, although not by using INPORB, but the poorly documented FIleOrb keyword:

&GATEWAY
  Coord = 3
    angstrom
    O 0.0 0.0 0.0
    H 1.0 0.0 0.0
    H 0.0 1.0 0.0
  Basis = ANO-R1
  RICD

&SEWARD

* Default (INPORB = $Project.GssOrb)
&SCF

* HDF5 file
&SCF
  FileOrb = $Project.guessorb.h5

If you copy an h5 file as INPORB, I believe it will be ignored and the "autodetection" will proceed by trying to find orbitals in the runfile.

PS. You can also use a similar FileOrb keyword in RASSCF and CASPT2.