Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

Ionization energies of water from PNO-CI calculations

(2010) Wilfried Meyer   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

(2010) Arie Landau et al.   JOURNAL OF CHEMICAL PHYSICS

Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes

(2010) Edward G. Hohenstein 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

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

Stacking Interactions and DNA Intercalation

(2009) Shen Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of Intrinsic Stacking Energies of Ten Unique Dinucleotide Steps in A-RNA and B-DNA Duplexes. Can We Determine Correct Order of Stability by Quantum-Chemical Calculations?

(2009) Daniel Svozil et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles

(2009) Rafal Podeszwa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal

(2008) Ashley L. Ringer et al.   CHEMISTRY-A EUROPEAN JOURNAL

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

(2008) M. Pitoňák et al.   Journal of Chemical Theory and Computation

Stacking Energies for Average B-DNA Structures from the Combined Density Functional Theory and Symmetry-Adapted Perturbation Theory Approach

(2008) Annamaria Fiethen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS

Stacking Interactions and the Twist of DNA

(2007) Valentino R. Cooper et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY