Efficient evaluation of three-center Coulomb integrals

Adsorption of an active molecule on the surface of halloysite for controlled release application: Interaction, orientation, consequences

(2016) József Hári et al.   APPLIED CLAY SCIENCE

Parallel and Low-Order Scaling Implementation of Hartree–Fock Exchange Using Local Density Fitting

(2016) Christoph Köppl et al.   Journal of Chemical Theory and Computation

An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach

(2016) Péter R. Nagy et al.   Journal of Chemical Theory and Computation

Strategies for Evaluation of Rys Roots and Weights

(2016) Harry F. King   JOURNAL OF PHYSICAL CHEMISTRY A

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions

(2015) David S. Hollman et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

(2015) Samuel F. Manzer et al.   Journal of Chemical Theory and Computation

A new mixed self-consistent field procedure

(2015) A. Alvarez-Ibarra et al.   MOLECULAR PHYSICS

Robust and efficient variational fitting of Fock exchange

(2014) Daniel Mejía-Rodríguez et al.   JOURNAL OF CHEMICAL PHYSICS

Double asymptotic expansion of three-center electronic repulsion integrals

(2013) A. Alvarez-Ibarra et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient linear-scaling CCSD(T) method based on local natural orbitals

(2013) Zoltán Rolik et al.   JOURNAL OF CHEMICAL PHYSICS

A general formulation for the efficient evaluation of n-electron integrals over products of Gaussian charge distributions with Gaussian geminal functions

(2011) Andrew Komornicki et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-electron integrals

(2011) Simen Reine et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

An efficient algorithm for the generation of two-electron repulsion integrals over gaussian basis functions

(2010) Peter M. W. Gill et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated coupled cluster methods with pair-specific geminals

(2010) Hans-Joachim Werner et al.   MOLECULAR PHYSICS

Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria

(2009) Bernd Doser et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Variational and robust density fitting of four-center two-electron integrals in local metrics

(2008) Simen Reine et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations

(2008) N. Flocke et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY