DMRG-CASPT2 development
Title: DMRG-CASPT2 development
SNIC Project: SNIC 2021/22-61
Project Type: SNIC Small Compute
Principal Investigator: Stefano Battaglia <stefano.battaglia@kemi.uu.se>
Affiliation: Uppsala universitet
Duration: 2021-01-25 – 2022-02-01
Classification: 10407
Keywords:

Abstract

The main purpose of this project is the development and implementation of multireference second-order perturbation theory approaches targeting excited states chemistry. The implementation is done in the open source software OpenMolcas, actively developed in the Quantum Chemistry group at Uppsala university. In particular, the computational time will be primarily used to test and validate the implementation of the DMRG-CASPT2 method and its analytical nuclear gradients. The type of calculations that will be carried out encompass many typical quantum chemical methodologies such as Hartree-Fock, CASSCF, MRCI, coupled cluster and CASPT2 on small to medium compounds (up to 50 atoms) of photochemical interest.