Abstract
Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving elements from the third period such as SF4 and C1F3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pV5Z. The average absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV. (c) 1997 Elsevier Science B.V. All rights reserved.
| Original language | English |
|---|---|
| Pages (from-to) | 91-98 |
| Number of pages | 8 |
| Journal | Chemical Physics |
| Volume | 216 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 1997 Mar 15 |
Fingerprint
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
}
Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases. / Pulfer, Mark; Hu, Ching-Han; Chong, Delano P.
In: Chemical Physics, Vol. 216, No. 1-2, 15.03.1997, p. 91-98.Research output: Contribution to journal › Article
TY - JOUR
T1 - Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases
AU - Pulfer, Mark
AU - Hu, Ching-Han
AU - Chong, Delano P.
PY - 1997/3/15
Y1 - 1997/3/15
N2 - Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving elements from the third period such as SF4 and C1F3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pV5Z. The average absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV. (c) 1997 Elsevier Science B.V. All rights reserved.
AB - Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving elements from the third period such as SF4 and C1F3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pV5Z. The average absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV. (c) 1997 Elsevier Science B.V. All rights reserved.
UR - http://www.scopus.com/inward/record.url?scp=0031569078&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0031569078&partnerID=8YFLogxK
U2 - 10.1016/S0301-0104(97)81400-0
DO - 10.1016/S0301-0104(97)81400-0
M3 - Article
AN - SCOPUS:0031569078
VL - 216
SP - 91
EP - 98
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-2
ER -