Hello, I’m trying to use the libwfa module to generate NTOs for EOM-CC-SF transitions in QChem 5.4.1. For EOM-EE calculations, I typically invoke the following three $rem options: state_analysis = true molden_format = true nto_pairs = 2 which generates the molden file with the naming convention “eom[xx]-ccsd_transition[state #]_ [symmetry]_no.mo” in the .plots/ directory. Thi…

Hello everyone, I would like to optimize a Palladium complex using CPCM model. I got the following error: No default van der Waals radius is available for Z = 46 I would appreciate it if you let me know what is the correct van der Waals radius for palladium based on the Q-chem default and also how to add it in the input file. Best wishes, 1 post - 1 participant …

Dear all, I need some help to setup a constrained DFT calculation: In particular, I want a DFT-single point calculation of Ar+ where all 3p-orbitals are degenerate (one is virtual and therefore has considerably higher energy in DFT) and according to my understanding, the CDFT-CI is exactly meant for this. From the manual I understand it like this: I have three configurations whic…