autocas icon indicating copy to clipboard operation
autocas copied to clipboard

Using a localized basis

Open JuleH21 opened this issue 10 months ago • 4 comments

Dear autoCAS-Team,

in your autoCAS paper you suggested to use localized orbitals to define the active space. However, in my case, when requesting localized orbitals, Openmolcas seems not to be able to calculate the localized orbitals, the output gives a non-zero return code. Also no molden file of the localized orbitals is generated, which should be done be default by Openmolcas. AutoCAS proceeds anyways, I think that the HF orbitals are taken for the DMRG-CI instead? I attach the autocas-Input and the Output for the HF calculation + orbital localization for a small example, N2. I tried also many other different molecules and basis sets and also ran the calculation on a cluster, but the localization never succeeded. Can you give a hint?

Thank you in advance!

n2.txt autocas.log

JuleH21 avatar Apr 22 '24 10:04 JuleH21