[Columbus] Using MOLCAS rasscf orbitals as input to CI

[Zihan Pengmei]

Dear developers,

With regarding to the Openmolcas/columbus link, how could I use the molcas’s rasscf MO as the input to mrci module? There are some short description on the webpage but it’s very vague.  I benchmarked scf and mcscf module of columbus and openmolcas 22.04 using 1 core on stilbene with (2,2) active space, openmolcas used 8.03 minutes on one run, while columbus using seward integral used 15 minutes.

And how would this affect the SHARC interface?

Much appreciated for looking into this!
Zihan


============== timings ===================



   unik.gets.x

 * scfpq.x          walltime    0:05:07

   mcdrt.x

   mcuft.x

 * mcscf.x          walltime    0:10:05

   mcpc.x

   mcpc.x

   mcpc.x

   mo_convert.x

   mo_convert.x

   mo_convert.x



==========================================



--- Module rasscf spent 4 minutes 35 seconds ---



.########################.

.# Non-zero return code #.

.########################.



    Timing: Wall=481.58 User=429.19 System=50.89



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