DLPNO-CCSD(T) calculations for mononuclear Fe complexes ...

• Main Authors: Drosou, Maria, Pantazis, Dimitrios A.
• Format: Dataset
• Language: unknown
• Published: Edmond 2022
• Subjects: Orca
• Online Access: https://dx.doi.org/10.17617/3.xwia1r; https://edmond.mpdl.mpg.de/citation?persistentId=doi:10.17617/3.XWIA1R

Orca output files of DLPNO-CCSD(T) calculations on Fe complexes. Based on these results electronic energy differences between the high- and low-spin state isomers can be computed. Each directory contains results for each of the complexes as numbered in the original research paper. The coordinates of the complexes are given in the Coordinates.txt file. The output files names are given as follows: 'complex number' x 'Spin State' x 'Reference determinant' x 'NormalPNO = NPNO or TightPNO = TPNO settings' x 'def2TZ = TZ/TZ basis sets combination or def2QZ = QZ/TZ'. For example 1x2AxB3LYPxNPNO6T1xdef2TZ.mpi8.out is a DLPNO-CCSD(T) calculation of complex 1, with Ms=2 i.e. low-spin 2^LS state, starting from a B3LYP determinant, using NormalPNO settings with TCutPNO value 1.0*10^(-6) (= NPNO6) and with the TZ/TZ basis set combination. ...