Replication Data for 'Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory'

Output Files for the Paper

"Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory"
Gabriele Fabbro, Jan Brandejs, and Trond Saue
Published in The Journal of Physical Chemistry A, Special Issue “Forty Years of Response Function Theory”

This dataset contains the output files associated with the article
"Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory",
authored by Gabriele Fabbro, Jan Brandejs, and Trond Saue, and published in The Journal of Physical Chemistry A.

Directory Structure

The data are organized into two main directories:

• Li-output/: Output files related to calculations on lithium-containing systems.

• Al-output/: Output files related to calculations on aluminum-containing systems.

Each of these directories includes the following subdirectories, corresponding to different levels of theory:

• relccsd/: Relativistic CCSD calculations

• ccsdt/: Calculations including iterative triple excitations (CCSDT)

• ccsdtq/: Calculations including iterative quadruple excitations (CCSDTQ)

• vibcal/: Vibrational correction calculations

Additional Contents

• Li-output/Li/nonrel/: Non-relativistic dipole moment calculations for LiH, performed using both DIRAC and MRCC, to allow comparison with relativistic results.

• Al-output/Al/AlF/relccsd/virtual-space/: Output files associated with the selection of the active virtual space for the AlX systems.

Supplementary Files

The root directory also contains:

• results.xlsx: A spreadsheet collecting all numerical data discussed in the article, including results for both Li and Al systems.

• Python scripts: Used to perform linear regressions for extracting the nuclear quadrupole moment. The scripts are documented and reproduce the procedures described in the publication.

For any questions, please contact the corresponding author: trond.saue@irsamc.ups-tlse.fr