Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets - Open Research Data - Bridge of Knowledge

Your account

login

Search

Full CI ground state potential energy curves and one-electron relativistic corrections for hydrogen molecule in various basis sets

Description

This dataset consists of Full CI ground state Born-Oppenheimer potential energy curves and one-electron relativistic corrections for hydrogen dimer. Nonrelativistic energies, as well as one electron relativistic corrections (treated perturbatively with help of the Cowan-Griffin Hamiltonian) are presented for internuclear distances between 0.8 and 10 atomic units. Results are calculated using correlation consistent basis set ranging from double to quintuple zeta and including augmentation. Differences between calculated potentials and exact results from high–precision methods are also present.

Dataset file

h2_fci.zip
16.5 kB, S3 ETag a721eecf69545466b2dce169f7785f78-1, downloads: 71
The file hash is calculated from the formula
hexmd5(md5(part1)+md5(part2)+...)-{parts_count} where a single part of the file is 512 MB in size.

Example script for calculation:
https://github.com/antespi/s3md5
download file h2_fci.zip

File details

License:
Creative Commons: by-sa 4.0 open in new tab
CC BY-SA
Share-alike

Details

Year of publication:
2020
Verification date:
2020-12-28
Dataset language:
English
Fields of science:
  • physical sciences (Natural sciences)
DOI:
DOI ID 10.34808/zd49-7658 open in new tab
Verified by:
Gdańsk University of Technology

Keywords

Cite as

Authors

seen 138 times