I am trying to calculate DFT-derived charges for a MOF structure and have encountered a question that I cannot find the answer to. Any help would be appreciated! I am using CP2K with the parameters taken from this paper: https://pubs.acs.org/doi/10.1021/acscentsci.9b00619 The final electron density comes up short of the total number of valence electrons, ~690 vs 732, see below, which prevent…

I've seen that with orca, GoodVibes only parses single point energy output files - meaning that it will not parse opt+freq orca output and I'd have to run a SPE+freq run of the previous in order to use it (as I understand). Wondering if there are orca users in the community who do this? submitted by /u/learner_254 [link] [comments]

I'm looking to validate whether my DFT calculation of the energy of O2 is right, and I was wondering where I could find data to validate it? submitted by /u/t-cell-baum [link] [comments]

As part of an assigment I recieved three ORCA input files: Oxirane molecule (epoxide) Oxirane TS where one C-O bond is broken Oxirane TS where the C-C bond is broken I was required to perform CASSCF calculations and determine which bond is more likely to be borken in thermal conditions. I found from the calculations the single point energy of all species and compared them to the original mo…