Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets-Reference-Cited by-同舟云学术

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets

Published:2020 Issue:46 Volume:22 Page:27037-27052
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Phung Quan Manh¹²³⁴⁵^ORCID,Hagai Masaya¹²³⁴⁵^ORCID,Xiong Xiao-Gen⁶⁷⁸⁹^ORCID,Yanai Takeshi¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. Graduate School of Science

3. Nagoya University

4. Nagoya

5. Japan

6. Sino-French Institute of Nuclear Engineering and Technology

7. Sun Yat-Sen University

8. Zhuhai

9. China

Abstract

A new family of polarization consistent basis set, combined with the projector augmented wave method, was introduced. The basis sets are compact and have good performance as compared to conventional all-electron basis sets in DFT calculations.

Funder

National Natural Science Foundation of China

Precursory Research for Embryonic Science and Technology

Fundamental Research Funds for the Central Universities

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP05229A

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