-
Notifications
You must be signed in to change notification settings - Fork 8
/
CITATION
43 lines (32 loc) · 1.75 KB
/
CITATION
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
CITING RESULTS PRODUCED WITH LIBINT
If you publish results using LIBINT, please cite it using:
An unmodified standard release:
LibintX: A library for accelerated evaluation of molecular integrals of many-body operators over Gaussian atomic orbitals, Version X.Y.Z
Andrey Asadchev and Edward F. Valeev, https://github.com/ValeevGroup/LibintX .
A modified release:
LibintX: A library for accelerated evaluation of molecular integrals of many-body operators over Gaussian atomic orbitals, Version X.Y.Z
Andrey Asadchev and Edward F. Valeev, https://github.com/ValeevGroup/LibintX . Modified by An Author, institution, location, year.
The literature citation for the present release in bibtex format is:
@Misc{LibintX,
author = "Andrey~Asadchev and Edward~F.~Valeev",
title = "LibintX: A library for accelerated evaluation of molecular integrals of many-body operators over Gaussian atomic orbitals",
howpublished = "https://github.com/ValeevGroup/LibintX",
note = "version 0.1.0",
year = 2023
}
We also request that the users cite the papers describing the algorithmic developments and implementation of LibintX:
- Obara-Saika evaluation of 3-center AO integrals and DF-based Coulomb matrix evaluation is described in
@article{DOI:10.1021/acs.jctc.2c00995,
title = {Memory-{{Efficient Recursive Evaluation}} of 3-{{Center Gaussian Integrals}}},
author = {Asadchev, Andrey and Valeev, Edward F.},
year = {2023},
month = mar,
journal = {Journal of Chemical Theory and Computation},
volume = {19},
number = {6},
pages = {1698--1710},
doi = {10.1021/acs.jctc.2c00995},
url = {https://pubs.acs.org/doi/10.1021/acs.jctc.2c00995},
langid = {english}
}
Also, please include the scientific citations for the basis sets you use.