The application of cholesky decomposition in valence bond calculation

Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory

(2015) David B. Krisiloff et al.   Journal of Chemical Theory and Computation

XMVB 2.0: A new version of Xiamen valence bond program

(2014) Zhenhua Chen et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. IV. The automatic implementation of the Hessian based VBSCF method

(2014) Xun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference

(2014) Zhenhua Chen et al.   JOURNAL OF CHEMICAL PHYSICS

A quadratically convergent VBSCF method

(2013) Zahid Rashid et al.   JOURNAL OF CHEMICAL PHYSICS

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

(2013) Zhenhua Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method

(2013) Zhenhua Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Quadruple bonding in C2 and analogous eight-valence electron species

(2012) Sason Shaik et al.   Nature Chemistry

Ab initio nonorthogonal valence bond methods

(2012) Peifeng Su et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the low-rank approximation by the pivoted Cholesky decomposition

(2011) Helmut Harbrecht et al.   APPLIED NUMERICAL MATHEMATICS

Classical Valence Bond Approach by Modern Methods

(2011) Wei Wu et al.   CHEMICAL REVIEWS

Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach

(2010) Yoshio Okiyama et al.   CHEMICAL PHYSICS LETTERS

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

(2010) Jonas Boström et al.   Journal of Chemical Theory and Computation

Bonding Conundrums in the C2Molecule: A Valence Bond Study

(2010) Peifeng Su et al.   Journal of Chemical Theory and Computation

An Excursion from Normal to Inverted CC Bonds Shows a Clear Demarcation between Covalent and Charge-Shift CC Bonds

(2009) Sason Shaik et al.   CHEMPHYSCHEM

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

(2009) Jonas Boström et al.   Journal of Chemical Theory and Computation

Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory†

(2009) Zhenhua Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond

(2008) Wei Wu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Valence Bond Study of the Low‐Lying States of the NF Molecule

(2008) Peifeng Su et al.   CHEMPHYSCHEM

Cholesky decomposition of the two-electron integral matrix in electronic structure calculations

(2008) I. Røeggen et al.   JOURNAL OF CHEMICAL PHYSICS

Method specific Cholesky decomposition: Coulomb and exchange energies

(2008) Linus Boman et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Covalent Excited States of Polyenes C2nH2n+2(n= 2−8) and Polyenyl Radicals C2n-1H2n+1(n= 2−8): An Ab Initio Valence Bond Study

(2008) Junjing Gu et al.   Journal of Chemical Theory and Computation

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

An efficient algorithm for energy gradients and orbital optimization in valence bond theory

(2008) Lingchun Song et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY