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List of works by Hans-Joachim Werner

A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations

scientific article published in 2022

A combined quantum mechanical and experimental approach towards chiral diketopiperazine hydroperoxides

A comparison of metallophilic attraction in (X–M–PH3)2 (M = Cu, Ag, Au; X = H, Cl)

A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods

scientific article from 1992

A full-CI study of the energetics of the reaction F + H2 → HF+H

A new internally contracted multi-reference configuration interaction method

scientific article published in August 2011

A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers

scientific article published on 01 December 2005

A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers

A simple and efficient CCSD(T)-F12 approximation

scientific article published on 01 December 2007

A theoretical study of the electronically excited states in linear and cyclic

Ab initio calculation of the dipole moment function of hydrogen iodide

Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,2P1/2)+ H2 reaction

Ab initio calculations of infrared transition rates in the ground states of BF and BF+

Ab initio calculations of radiative transition probabilities in the X1Σ+ ground state of the NO+ ion

Ab initio calculations of radiative transition probabilities in the X1σ+ state of SiO and the X 2σ+and A 2 Π states of SiO+

Ab initio calculations of radiative transition probabilities in the X2Σ+ and A2Π electronic states of CO+

Ab initio excited-state dynamics of the photoactive yellow protein chromophore

scientific article published in October 2003

Ab initio potential energy surface and spectrum of the B(3Pi) state of the HeI2 complex

scientific article

Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1 and 2

Ab initio study of the O2 binding in dicopper complexes

Ab initiostudy of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including theX̃2A′−Ã2A″Renner–Teller coupling

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

scientific article published on 01 October 2009

Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12]

scientific article published on 9 January 2019

Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods

article

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

article

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

scientific article published on 7 May 2008

Accurate potential energy surface and quantum reaction rate calculations for the H+CH4→H2+CH3 reaction

scientific article published on 01 April 2006

Accurate thermochemistry from explicitly correlated distinguishable cluster approximation

scientific article published on 01 February 2015

An accurate ab initio calculation of the dipole moment function of GeH

An efficient local coupled cluster method for accurate thermochemistry of large systems

scientific article published in October 2011

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

article by Peter J. Knowles & Hans-Joachim Werner published April 1988 in Chemical Physics Letters

An efficient second-order MC SCF method for long configuration expansions

article by Peter J. Knowles & Hans-Joachim Werner published April 1985 in Chemical Physics Letters

An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit

scientific article published on 01 October 2011

An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom

Analytic gradients for the combinedsr-DFT/lr-MP2 method: application to weakly bound systems

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

scientific article published in December 2017

Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12.

scientific article published in March 2018

Analytical energy gradients for internally contracted second-order multireference perturbation theory

article by Paolo Celani & Hans-Joachim Werner published 8 September 2003 in Journal of Chemical Physics

Analytical energy gradients for local coupled-cluster methodsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b105126c/

Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory

article by Adel El Azhary et al published April 1998 in Journal of Chemical Physics

Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations

scientific article published on 01 July 2004

Analytical energy gradients for second-order multireference perturbation theory using density fitting

scientific article published in March 2013

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

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

scientific article published in 2010

Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

scientific article published on 27 July 2006

Calculation of smooth potential energy surfaces using local electron correlation methods

scientific article published on 01 November 2006

Calculation of the Raman Spectrum of Photodissociating H2S around 195 nm†

Combining long-range configuration interaction with short-range density functionals

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

scientific article published on 01 August 2011

Communication: Improved pair approximations in local coupled-cluster methods

scientific article published in March 2015

Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals

scientific article published on 01 November 2016

Communication: Non-adiabatic coupling and resonances in the F + H2 reaction at low energies

scientific article published on 01 June 2011

Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12

scientific article published on 01 October 2010

Comparative calculations for the A-frame molecules [S(MPH3)2] (M=Cu, Ag, Au) at levels up to CCSD(T)

Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals

scientific article published on 01 September 2007

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.

scientific article published on 10 April 2012

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

Correction to Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)

scholarly article published in Journal of Chemical Theory and Computation

Correlation regions within a localized molecular orbital approach

scientific article published in April 2008

Correspondence on "Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon"

scientific article published on 09 July 2019

Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods

scientific article published in 2010

Details and consequences of the nonadiabatic coupling in the Cl(2P) + H2 reaction.

scientific article

Determining the Numerical Stability of Quantum Chemistry Algorithms

scientific article published on 14 July 2011

Differential Cross Sections from Quantum Calculations on CoupledAb InitioPotential Energy Surfaces and Scattering Experiments forCl(P2)+H2Reactions

scientific article published in Physical Review Letters

Dissociation of NH3to NH + H2

Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths

scientific article published on 01 April 2004

Dynamics of the Cl+D2 reaction: a comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface

Effect of rotational energy on the reaction Li+HF(υ=0,j)→LiF+H: An experimental and computational study

scientific article published on 01 June 2005

Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)2- (n = 5–12) and B4H4

Electron transfer and spin exchange contributing to the magnetic field dependence of the primary photochemical reaction of bacterial photosynthesis ⬇️

scientific article published on May 10, 1978

Eliminating the domain error in local explicitly correlated second-order Møller–Plesset perturbation theory

scientific article published on 01 September 2008

Embedded Multireference Coupled Cluster Theory

scientific article published on 18 January 2018

Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)]

scholarly article published in Journal of Chemical Physics

Evidence for excited spin-orbit state reaction dynamics in F+H2: theory and experiment.

scientific article

Experimental and Theoretical Studies of the d8−d10Interaction between Pd(II) and Au(I): Bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I))−dichloropalladium(II) and Related Systems

scientific article published on 01 October 2000

Experimental and theoretical differential cross sections for the reactions Cl+H2/D2

article published in 2001

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

scientific article published on 01 April 2008

Explicitly correlated composite thermochemistry of transition metal species.

scientific article published in September 2013

Explicitly correlated coupled cluster methods with pair-specific geminals

Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor

scientific article published on 01 March 2006

Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections

scientific article published on 01 May 2011

Explicitly correlated multireference configuration interaction: MRCI-F12

scientific article published on 01 January 2011

Explicitly correlated second-order perturbation theory using density fitting and local approximations

scientific article published on 01 February 2006

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

scientific article published in November 2009

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

article by Hans-Joachim Werner et al published 8 May 2003 in Journal of Chemical Physics

Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms

article by Hans-Joachim Werner & Wilfried Meyer published 1 January 1976 in Physical Review A

First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction

scientific article published in Science

General orbital invariant MP2-F12 theory

scientific article published in April 2007

Global ab initio potential energy surfaces for the ClH2 reactive system

article published in 2000

High-accuracy computation of reaction barriers in enzymes

scientific article published in October 2006

High-accuracy extrapolated ab initio thermochemistry of vinyl chloride

scientific article published on 30 November 2007

High-level Ab-initio Calculations for Astrochemically Relevant Polyynes (HC2nH), their Isomers (C2nH2) and their Anions (C2nH−)

scientific article published in 2009

Impact of local and density fitting approximations on harmonic vibrational frequencies

scientific article published in February 2006

Impact of local approximations on MP2 vibrational frequencies

article

Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2

article published in 1998

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

article

Laser excitation of the overlapping CN B-A (8, 7) and B-X (8, 11) bands: The relative phase of the B-A and B-X transition moments

Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n,n= 2−4

Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

scientific article published on 16 May 2008

Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2).

scientific article published in September 2016

Local correlation methods with a natural localized molecular orbital basis

Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors

scientific article published on 01 June 2009

Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

scientific article published on 01 February 2009

Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions

article

Local perturbative triples correction (T) with linear cost scaling

Local treatment of electron excitations in the EOM-CCSD method

Low-lying electronic states of PH2+

Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory

MCSCF calculation of the dipole moment function of CO

MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules

scientific article published on 01 February 2020

Molpro: a general-purpose quantum chemistry program package

scholarly article by Hans-Joachim Werner et al published 21 July 2011 in Wiley Interdisciplinary Reviews: Computational Molecular Science

Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)

scientific article published on 01 June 2019

Multipole approximation of distant pair energies in local MP2 calculations

Multireference explicitly correlated F12 theories

Multireference perturbation theory for large restricted and selected active space reference wave functions

Multireference—configuration interaction (MRCI) calculations of HS2+ and experimental observation via electron impact ionization of H2S

NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

New ab initio potential energy surfaces for the F+H2 reaction

scientific article published on 01 November 2007

On the assignment of the electronically excited singlet states in linear CO2

On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals

scientific article published on 01 April 2015

PNO-CI and PNO-CEPA studies of electron correlation effects

Perspective on "Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions"

Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order

scientific article published on 8 March 2019

Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces

article

Potential energy surfaces for the CN(X 2Σ+,A 2Π)Ar system and inelastic scattering within the A state

Potential-energy surface control of the NH product state distribution in the decomposition reaction HN3(X1A′)→ NH(a1Δ)+ N2(X1Σ+g)

Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method

scientific article published on 19 November 2012

Quantum-mechanical calculation of the thermal rate constant for the H 2 +Cl→H+HCl reaction

Quartet states of triatomic hydrogen

Reaction path following by quadratic steepest descent

Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations

scientific article published in January 2010

Role of Tunneling in the Enzyme Glutamate Mutase

scientific article published on 13 November 2012

Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H2reaction

Rotational and alignment effects in a wave packet calculation for the Cl + H2reaction

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD).

scientific article published on 29 June 2017

Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12).

scientific article published on 12 September 2017

Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals

scientific article published on 6 December 2017

Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2

scientific article published on 20 December 2018

Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12

scientific article published on 06 January 2021

Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors

scientific article published in February 2015

Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence

scientific article published on 01 May 2019

Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes

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

scientific article published on 01 February 2009

Spin-orbit interaction in heavy group 13 atoms and TlAr

Spin–orbit effects in the reaction of F(2P) with H2

Synthesis and characterization of fluorinated and sulfonated poly(arylene ether-1,3,4-oxadiazole) derivatives and their blend membranes

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

scientific article published on 01 February 2008

Temperature dependence of the geminate recombination of radical ion pairs

The 3.PI.8 .rarw. 3.SIGMA.u+ transition in nitrogen (N22+)

The Molpro quantum chemistry package

scientific article published on 01 April 2020

The Transition State of the F + H2 Reaction

scientific article

The accuracy of local MP2 methods for conformational energies

The aurophilic attraction as interpreted by local correlation methods

scientific article (publication date: 15 April 1999)

The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations

scientific article

The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2)+ H2: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces

The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities

The effect of spin–orbit coupling on the thermal rate constant of the H2+ Cl → H + HCl reaction

The electronic ground state of [Fe(CO)3 (NO)](-) : a spectroscopic and theoretical study

scientific article published on 30 January 2014

The ethylene radical cation: Twisted or planar?

The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2.

scientific article

The orbital-specific virtual local triples correction: OSV-L(T).

scientific article published in February 2013

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

scientific article published in April 2012

The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study using density functional theory and local electron correlation methods

article

Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl + H2 --> HCl + H reaction.

scientific article

Third-order multireference perturbation theory The CASPT3 method

Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species

article

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

scientific article

Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides

scientific article published on 22 July 2005

Unimolecular dissociation dynamics of highly vibrationally excited DCO(X̃ 2A). II. Calculation of resonance energies and widths and comparison with high-resolution spectroscopic data

Unimolecular dissociations of HCO, HNO and HO2: from regular to irregular dynamics

Unlinked cluster and relativistic contributions to the bonding in Cu2

Wave packet calculations for the Cl + H2reaction

What Is the Price of Open-Source Software?

scientific article

van der Waals Interactions in the Cl + HD Reaction

scientific article

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