Dr. Marcos Casanova-Páez
@mkasaneva.bsky.social
Postdoc @maxplanckinstitute, Phd #compchem @unimelb, and MSc/BSc physics @uchile/@usach. Chilean 🇨🇱🏳️🌈. (he/him) #LGBTinSTEM. @orca-qc-official.bsky.social developer.
Reposted by Dr. Marcos Casanova-Páez
Another great method to study XAS in ORCA (@orca-qc-official.bsky.social & @faccts-orca.bsky.social)! Check out the recent paper on core-excited states for open-shell systems with CVS-USTEOM-CCSD in ORCA by Marcos Casanova-Páez and Frank Neese.
#ORCAqc #CompChem #XAS
pubs.acs.org/doi/10.1021/...
#ORCAqc #CompChem #XAS
pubs.acs.org/doi/10.1021/...
Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory
X-ray absorption spectroscopy (XAS) is a powerful method for exploring molecular electronic structure by exciting core electrons into higher unoccupied molecular orbitals. In this study, we present th...
pubs.acs.org
February 3, 2025 at 9:20 AM
Another great method to study XAS in ORCA (@orca-qc-official.bsky.social & @faccts-orca.bsky.social)! Check out the recent paper on core-excited states for open-shell systems with CVS-USTEOM-CCSD in ORCA by Marcos Casanova-Páez and Frank Neese.
#ORCAqc #CompChem #XAS
pubs.acs.org/doi/10.1021/...
#ORCAqc #CompChem #XAS
pubs.acs.org/doi/10.1021/...