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#1 2019-08-08 10:24:23

rkloditz
Member
Registered: 2019-08-08
Posts: 1

LprOrb file from scf calculations

Dear community,

I'm basically new to Molcas and I use it to do CAS and DMRG calculations for bigger metal complexes with organic ligands. So the search for the right active spaces is quite cumbersome. I stumbled upon the $Project.LprOrb file which is written everytime I do a CAS- or HF-SCF calculation. But what exactly does this file contain? The orbitals are pretty atomic and easy to identify, so my idea was to use this for a subsequent DMRG calculation together with the TYPEINDEX keyword. But since the file does not contain any occupation numbers, I can't use it (or am I wrong?). Neither the manual, nor the forum mentions this file in any form. Can anybody elaborate on this?

Thank you very much!

Best regards
Roger

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