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qcscine / autocas

https://scine.ethz.ch
BSD 3-Clause "New" or "Revised" License
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Regarding DMRG #10

Open Kalpa08 opened 11 months ago

Kalpa08 commented 11 months ago

Dear developers I am a new user of autoCAS. I am using sharc OpenMolcas interface to study dynamics of reactions in excited states. Recently I have come to know about autoCAS and giving a try to work with the interface of autoCAS and OpenMolcas.

I have successfully installed the autoCAS but when I am using it, it says, “requested module not found”, i.e, its searching for dmrg.

Do I necessarily need to install QCMaquis or just I need to activate dmrg while recompiling the OpenMolcas?

Please let me know. Thanks for your time and consideration.

weymutht commented 10 months ago

Thanks for giving autoCAS a try! autoCAS needs QCMaquis to work, but you don't have to install it separately; setting the option -DDMRG=ON while running the CMake of OpenMolcas will automatically download and build QCMaquis during the compilation of OpenMolcas.