Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)n= 3 − 10, 16, 17

Structural studies of the water pentamer

(2011) Frank Ramírez et al.   CHEMICAL PHYSICS LETTERS

An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion

(2011) Leif D. Jacobson et al.   JOURNAL OF CHEMICAL PHYSICS

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

On the applicability of LCAO-Xα methods to molecules containing transition metal atoms: The nickel atom and nickel hydride

(2010) Brett I. Dunlap et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The CCSD(T) model with Cholesky decomposition of orbital energy denominators

(2010) Javier López Cacheiro et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

Ab initio investigation of water clusters (H2O)n(n= 2-34)

(2009) Ping Qian et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

(2009) Florian Weigend et al.   JOURNAL OF CHEMICAL PHYSICS

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

(2009) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Local correlation calculations using standard and renormalized coupled-cluster approaches

(2009) Wei Li et al.   JOURNAL OF CHEMICAL PHYSICS

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

(2009) Gregory J. O. Beran   JOURNAL OF CHEMICAL PHYSICS

Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters

(2009) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

Describing electron correlation effects in the framework of the elongation method—Elongation-MP2: Formalism, implementation and efficiency

(2009) Marcin Makowski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

(2009) Desiree M. Bates et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural studies of the water tetramer

(2008) Jhon F. Pérez et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Comparison of polarization consistent and correlation consistent basis sets for noncovalent interactions

(2008) Adel M. ElSohly et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fast electron correlation methods for molecular clusters without basis set superposition errors

(2008) Muneaki Kamiya et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach

(2008) Weijie Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A