Published 2026 | Version v1
Dataset Open

Supporting Data: "Kohn-Sham density encoding rescues coupled cluster theory for strongly correlated molecules"

Authors/Creators

  • 1. University of Pittsburgh

Description

ORCA 6.0 output files of the M-H+, M-H, M-O, M-Cl, and M-M dimers and the Cr2 potential energy surface. Only KS-DFT and CCSD(T)/CBS calculations are present. 

Files

Files (126.0 MB)

Name Size Download all
md5:e678222893fe81ac4c405e7d1139130f
38.1 MB Download
md5:e2e213a073e3914d52bc0c072b0b0890
87.9 MB Download

Additional details

Software

Repository URL
https://github.com/BLZ11/cc-dft