Hello, I am trying to run an NMR calculation (job type is ISSC) for a molecule using the cc-PV5Z basis set and B3LYP exchange. The complete input file is: $molecule 0 1 Ca Ca 1 3.408 Ca 1 3.397 2 60.008 P 3 2.946 1 54.819 2 294.1 O 4 1.498 3 138.358 1 217.5 O 4 1.637 3 50.386 1 305.8 O 4 1.637 3 50.165 1 129.5 O 4 1.637 3 104.129 1 37.8 P 3 2.946 1 …

Time: Wed, Nov 24th, 2021 10:00 AM - 11:00 AM PDT Register here: https://lnkd.in/dheEd3SA Abstract: The restricted active space configuration interaction (RASCI) is a single reference approach based on the splitting of the orbital space in different subsets, in which the target CI space is expressed by the concomitant number of electrons and empty orbitals in each subspace. RASC…