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Guntram Rauhut

11PUBLICATIONS

27CO-AUTHORS

Numerical computation and mathematical softwareTheoretical quantum chemistryQuantum computationRadiation and matterMain group metal chemistry

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Publications (11)

Sort by Publication Date:

|Apr 03, 2021

Incremental vibrational configuration interaction theory, iVCI: Implementation and benchmark calculations.

Benjamin Schröder, Guntram Rauhut

|Mar 09, 2021

Assignment of vibrational states within configuration interaction calculations.

Tina Mathea, Guntram Rauhut

|Jul 03, 2020

Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules.

Sebastian Erfort, Martin Tschöpe, Guntram Rauhut

|May 10, 2020

Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO.

Sebastian Erfort, Martin Tschöpe, Guntram Rauhut

|Apr 17, 2020

The Molpro quantum chemistry package.

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

|Mar 23, 2020

Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S<sub>1</sub>← S<sub>0</sub> vibronic absorption spectrum of formaldehyde.

Taras Petrenko, Guntram Rauhut

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Frequent Collaborators

2 joint publications

Martin Tschöpe

2 joint publications

Sebastian Erfort

1 joint publications

J van Slageren

1 joint publications

Jan Meisner

1 joint publications

Philipp P Hallmen

1 joint publications

Johannes Kästner

1 joint publications

Taras Petrenko

1 joint publications

Hans-Joachim Werner

1 joint publications

Benjamin Schröder

1 joint publications

Frederick R Manby

Frequent Collaborators

2 joint publications

Martin Tschöpe

2 joint publications

Sebastian Erfort

1 joint publications

J van Slageren

1 joint publications

Jan Meisner

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