Optimized virtual orbital space (OVOS) as a tool for more efficient correlated and relativistic calculations of molecular properties and interactions

No abstract is available for this paper.

• Publication year

  2006

• Venue

  Unknown venue

• Publication date

  2006-10-27

• Fields of study

  Physics, Chemistry

• Identifiers
  DOI 10.1201/B12251-20
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• A Critical Assessment of Coupled Cluster Method in Quantum Chemistry

  2007cited by this paper
• Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations

  2006cited by this paper
• Optimized virtual orbitals for correlated calculations: an alternative approach

  2005cited by this paper
• Frozen Natural Orbitals: Systematic Basis Set Truncation for Coupled-Cluster Theory

  2005cited by this paper
• Ab initio density functional theory: the best of both worlds?

  2005cited by this paper
• Coupled-cluster study of spectroscopic constants of the alkali metal diatomics: ground and the singlet excited states of Na-2, NaLi, NaK and NaRb

  2005cited by this paper
• The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilitiesDedicated to Prof. W. Meyer on the occasion of his 65th birthday.

  2004cited by this paper
• Two-component relativistic methods for the heaviest elements.

  2004cited by this paper
• CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes

  2004cited by this paper
• The Laplace Transform Perturbative Triples Correction Ansatz

  2003cited by this paper
• Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations

  2003cited by this paper
• Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals

  2003cited by this paper
• Formulation and implementation of the full coupled-cluster method through pentuple excitations

  2002cited by this paper
• Infinite-order two-component theory for relativistic quantum chemistry

  2002cited by this paper
• Two-component methods of relativistic quantum chemistry: from the Douglas–Kroll approximation to the exact two-component formalism

  2001cited by this paper
• State-specific Brillouin–Wigner multireference coupled cluster study of the F2 molecule: assessment of the a posteriori size-extensivity correction

  2001cited by this paper
• Molecular Design for Organic Nonlinear Optics: Polarizability and Hyperpolarizabilities of Furan Homologues Investigated by Ab Initio Molecular Orbital Method†

  2000cited by this paper
• Size-intensive decomposition of orbital energy denominators

  2000cited by this paper
• The accuracy of molecular dipole moments in standard electronic structure calculations

  2000cited by this paper
• Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches

  1999cited by this paper
• Low-order scaling local electron correlation methods. I. Linear scaling local MP2

  1999cited by this paper
• HyPol basis sets for high-level-correlated calculations of electric dipole hyperpolarizabilities

  1998cited by this paper
• Extrapolation to the limit of a complete basis set for electronic structure calculations on the N2 molecule

  1998cited by this paper
• CCSD(T) expectation value calculations of first-order properties

  1997cited by this paper
• Reduced multireference CCSD method: An effective approach to quasidegenerate states

  1997cited by this paper
• Multiple basis sets in calculations of triples corrections in coupled-cluster theory

  1997cited by this paper
• Modifications of virtual orbitals in the limited CI calculations for electron-rich molecules

  1996cited by this paper
• Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

  1994cited by this paper
• BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS. III: CONFIGURATION INTERACTION CALCULATIONS ON FIRST ROW HOMONUCLEAR DIATOMICS

  1993cited by this paper
• Comparison of the boys and Pipek–Mezey localizations in the local correlation approach and automatic virtual basis selection

  1993cited by this paper
• Density-functional theory of atoms and molecules

  1989cited by this paper
• Revision of the Douglas-Kroll transformation.

  1989cited by this paper
• Selection of the reduced virtual space for correlated calculations. An application to the energy and dipole moment of H2O

  1989cited by this paper
• Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent field calculations

  1988cited by this paper
• Optimized virtual orbital space for high‐level correlated calculations. II. Electric properties

  1988cited by this paper
• Optimized virtual orbital space for high‐level correlated calculations

  1987cited by this paper
• Towards a full CCSDT model for electron correlation

  1985cited by this paper
• Can simple localized bond orbitals and coupled cluster methods predict reliable molecular energies

  1985cited by this paper
• Quantum electrodynamical corrections to the fine structure of helium

  1971cited by this paper
• NATURE OF THE CONFIGURATION-INTERACTION METHOD IN AB INITIO CALCULATIONS. I. Ne GROUND STATE.

  1970cited by this paper
• The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

  1970cited by this paper
• Pseudonatural Orbitals as a Basis for the Superposition of Configurations. I. He2

  1966cited by this paper

• Electron affinities of small uracil-water complexes: a comparison of benchmark CCSD(T) calculations with DFT.

  2011cites this paper
• Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach†

  2008cites this paper