Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

(2011) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets

(2010) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

General implementation of the relativistic coupled-cluster method

(2010) Huliyar S. Nataraj et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

(2010) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Scalar relativistic explicitly correlated R12 methods

(2010) Florian A. Bischoff et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated coupled cluster methods with pair-specific geminals

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

Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)

(2010) Hans-Joachim Werner et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

(2009) Oliver Marchetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements

(2008) Florian A. Bischoff et al.   THEORETICAL CHEMISTRY ACCOUNTS