Time-Dependent Coupled Perturbed Hartree Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals

被引：1

作者：

Peng, Daoling ^{[1
,2
]}

Li, Shaopeng ^{[1
,2
]}

Peng, Liang ^{[1
,2
]}

Gu, Feng Long ^{[1
,2
]}

Yang, Weitao ^{[1
,2
,3
]}

机构：

[1] South China Normal Univ, Minist Educ, Key Lab Theoret Chem Environm, Guangzhou 510006, Guangdong, Peoples R China

[2] South China Normal Univ, Sch Chem & Environm, Guangzhou 510006, Guangdong, Peoples R China

[3] Duke Univ, Dept Chem, Box 90346, Durham, NC 27708 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2017年 / 13卷 / 09期

基金：

中国国家自然科学基金;

关键词：

NONLINEAR-OPTICAL-PROPERTIES; ELONGATION METHOD; AB-INITIO; SPACE APPROXIMATION; RESPONSE FUNCTIONS; MATRIX METHOD; STATE; IMPLEMENTATION; CONSTRUCTION; POLYMERS;

D O I：

10.1021/acs.jctc.7b00321

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The time-dependent coupled perturbed Hartree Fock/density-functional-theory (TDHF/TDDFT) approach has been reformulated based on nonorthogonal localized molecular orbitals (NOLMOs). Based on the NOLMO Fock equation, we have derived the corresponding NOLMO-TDHF/TDDFT equations up to the third order, and the formula for the frequency-dependent (hyper)polarizabilities has been given. Our approach has been applied to calculate both static and dynamic (hyper)polarizabilities of molecules varying from small molecules to large molecules. The NOLMO-TDHF/TDDFT approach can reproduce the 2 5 reference canonical molecular orbital (CMO) results for all of our testing calculations. With the help of ongoing development of optimized local virtual molecular orbitals, the NOLMO-TDHF/TDDFT approach would be a very efficient method for large system calculations and tp achieve linear scaling.

引用

页码：4101 / 4112

页数：12

共 59 条

[51] Unusual halogen-bonded complex FBrδ+•••δ+BrF and hydrogen-bonded complex FBrδ+•••δ+HF formed by interactions between two positively charged atoms of different polar molecules [J].