Potential energy curves of LiCs dimer

Description

This data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential energy curves of ground and excited states of Sigma (6 triplet and 6 singlet states), Pi (4 triplet and 4 singlet states) and Delta (one triplet and singlet states) symmetries.

Dataset file

lics_pecs.zip

9.0 kB, S3 ETag e132342e468176835c1f69610864f012-1, downloads: 70

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 details

License:: open in new tab

CC BY-NC-SA

Non-commercial - Share-alike

Details

Year of publication:

2020

Verification date:

2020-12-28

Dataset language:

English

Fields of science:

physical sciences (Natural sciences)

DOI:

10.34808/3kb8-st86

Verified by:

Gdańsk University of Technology

Keywords

Cite as

Authors

Tymon Kilich mgr inż.
Katedra Fizyki Teoretycznej i Informatyki Kwantowej
orcid number 0000-0001-6831-694Xopen in new tab
Creator

seen 169 times

Search