Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

David A Kreplin

3PUBLICATIONS

16CO-AUTHORS

Theoretical quantum chemistryStatistical mechanics in chemistryRadiation and matter

Featured researcher

Get your video featured.

Publish with JoVE

Featured researcher

Get your video featured.

Publish with JoVE

Publications (3)

Sort by Publication Date:

|Apr 17, 2020

The Molpro quantum chemistry package.

Hans-Joachim Werner, Peter J Knowles, Frederick R Manby

|Feb 24, 2020

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

David A Kreplin, Peter J Knowles, Hans-Joachim Werner

|May 24, 2019

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

David A Kreplin, Peter J Knowles, Hans-Joachim Werner

Pageof 1

Frequent Collaborators

3 joint publications

Peter J Knowles

3 joint publications

Hans-Joachim Werner

1 joint publications

Frederick R Manby

1 joint publications

Joshua A Black

1 joint publications

Klaus Doll

1 joint publications

Andreas Heßelmann

1 joint publications

Daniel Kats

1 joint publications

Andreas Köhn

1 joint publications

Tatiana Korona

1 joint publications

Qianli Ma

Frequent Collaborators

3 joint publications

Peter J Knowles

3 joint publications

Hans-Joachim Werner

1 joint publications

Frederick R Manby

1 joint publications

Joshua A Black

Top Related Videos

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on : Jul 19, 2019

Computation of Atmospheric Concentrations of Molecular Clusters from <em>ab initio</em> Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from <em>ab initio</em> Thermochemistry

Published on : Apr 08, 2020

Management of Respiratory Motion Artefacts in <sup>18</sup>F-fluorodeoxyglucose Positron Emission Tomography using an Amplitude-Based Optimal Respiratory Gating Algorithm

Management of Respiratory Motion Artefacts in <sup>18</sup>F-fluorodeoxyglucose Positron Emission Tomography using an Amplitude-Based Optimal Respiratory Gating Algorithm

Published on : Jul 23, 2020

See more related videos

Top Related Videos

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on : Jul 19, 2019

Computation of Atmospheric Concentrations of Molecular Clusters from <em>ab initio</em> Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from <em>ab initio</em> Thermochemistry

Published on : Apr 08, 2020

Management of Respiratory Motion Artefacts in <sup>18</sup>F-fluorodeoxyglucose Positron Emission Tomography using an Amplitude-Based Optimal Respiratory Gating Algorithm

Management of Respiratory Motion Artefacts in <sup>18</sup>F-fluorodeoxyglucose Positron Emission Tomography using an Amplitude-Based Optimal Respiratory Gating Algorithm

Published on : Jul 23, 2020

See more related videos