Closed brianz98 closed 4 months ago
Two problems
@shuhangli98 and @brianz98: Can you please pull the latest version of Forte and adapt this PR to it?
There is a conflict with the forte/register_forte_options.py
file. I can fix that when merging the PR. On my computer this is what I get when I run the test case:
!----------------------------------------------------------------------------------!
! !
! Forte: the object (<pyscf.mcscf.mc1step_symm.SymAdaptedCASSCF object at !
! 0x11d3c8d50>) is not supported. Use CASCI or SCF. !
! !
!----------------------------------------------------------------------------------!
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This is a very nice addition to the code. Thanks for making this PR!
Description
This PR creates a new PySCF interface for (MC)SCF reference wfns, integrals, RDMs, etc.
User Notes
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output.ref
file