Implicit solvation in domain based pair natural orbital coupled cluster ( DLPNO‐CCSD ) theory

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

(2020) Benedikt M. Flöser et al.   Journal of Chemical Theory and Computation

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

All‐electron scalar relativistic basis sets for the elements Rb–Xe

(2020) Julian D. Rolfes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reversible silylium transfer between P‐H and Si‐H donors

(2020) Roman G. Belli et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

(2019) Miquel Garcia‐Ratés et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis

(2018) Rosendo Valero et al.   Journal of Chemical Theory and Computation

Coupled cluster theory with the polarizable continuum model of solvation

(2018) Marco Caricato   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

The orbital-specific-virtual local coupled cluster singles and doubles method

(2012) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

CCSD-PCM: Improving upon the reference reaction field approximation at no cost

(2011) Marco Caricato   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme 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

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives

(2009) R. Cammi   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

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

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation