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qcscine
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...
Hi, I want to try the consistent_active_orbital_spaces in autocas, i use the consistent_active_orbital_spaces.py by input "python consistent_active_orbital_spaces.py -m casscf -b cc-ptdz 992954475746614962061_r12_insertion_R_3_4_12.xyz 992954475746614962061.xyz" and the error returned: "Final energy evaulation...
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...
1. What kind of orbitals and orbital indices are used in active space search? We know that benzene has a total of 42 electrons forming 21 pairs. The log files...
To Whom It May Concern: I used this command to run AUTOCAS and got an error during DMRG calculation. python3 -m scine_autocas --xyz_file twist_rings.xyz --basis_set DEF2-TZVP --plot --interface Molcas The...
Hi there, I submitted the autocas job using a slurm script and the output suggests the autocas had been initiated. But then something wrong just happend and killed the job....
Dear developers, I am attempting an autocas calculation on a small molecule, attached. After having compiled a working installation of OpenMolcas-QCMaquis (+NEVPT2) and scine-autocas, I was trying to perform for...
I'm trying to use autocas as-is, out of the box. This is my xyz file [oxo_mult6.xyz.zip](https://github.com/qcscine/autocas/files/11871534/oxo_mult6.xyz.zip) and I tried two different basis sets: ``` python3 -m scine_autocas --xyz_file oxo_mult6.xyz --basis_set...
I am unable to install AutoCAS on my M2 MacBook Air. I've tried both installing it from source and directly through pip, but run into the same issues with some...
