National Supercomputer Centre at Linköping University

  1. NSC Express
  2. Current NAISS, SNIC and LiU Projects at NSC
  3. SNIC 2022/23-436
Restrict active space calculations of core level spectroscopy of transition metal complexes
Title: Restrict active space calculations of core level spectroscopy of transition metal complexes
DNr: SNIC 2022/23-436
Project Type: SNIC Small Storage
Principal Investigator: Meiyuan Guo <meiyuan.guo@kemi.uu.se>
Affiliation: Lunds universitet
Duration: 2022-10-01 – 2023-10-01
Classification: 10407
Keywords:

Abstract

This is a complementary request to allocate storage for our project "Restrict active space calculations of core level spectroscopy of transition metal complexes" SNIC 2018/7-47. Scientific abstract and content same as for SNIC 2018/7-47. The project involves performing storage intensive computational chemistry research, and includes storage of a large set of files associated with on-going computational projects.