Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties

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Location: Deutsche Nationalbibliothek Frankfurt am Main

Extent: Online-Ressource

Language: Englisch

Bibliographic citation: In: In: Chemical physics letters (1991) 179, 398-404.

Classification: Physik

Keyword: Organische Chemie

Event: Veröffentlichung

(where): Würzburg

(who): Universität Würzburg

(when): 2011

Creator: Engels, Bernd

URN: urn:nbn:de:bvb:20-opus-58890

Rights: Der Zugriff auf das Objekt ist unbeschränkt möglich.

Last update: 14.08.2025, 11:01 AM CEST

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Engels, Bernd
Universität Würzburg

Time of origin

2011

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The Reaction of Singlet and Triplet Methylen with Ethene - A Multi-Reference CI Study

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Theoretical investigation of ESR parameters: H2CN and H2CO+

Theoretical study of the bridging in β-Halo Ethyl

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Mechanistic Insights into the Inhibition of Cathepsin B and Rhodesain with Low-Molecular Inhibitors

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Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern

Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Calculation of hyperfine coupling constants : An ab initio MRD-CI study for nitrogen to analyse the effects of the basis sets and CI parameter

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Theoretical study of the bridging in β-Halo Ethyl

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

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Estimation of the influence of the configurations neglected within truncated MR-CI wavefunctions on molecular properties

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Other Objects (12)

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Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Calculation of hyperfine coupling constants : An ab initio MRD-CI study for nitrogen to analyse the effects of the basis sets and CI parameter

An MRD-CI study of low-lying electronic states in CaF

The Reaction of Singlet and Triplet Methylen with Ethene - A Multi-Reference CI Study

Computational Investigation of Pathogenic Enzymes and their Covalent Inhibition

Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model

Theoretical investigation of ESR parameters: H2CN and H2CO+

Theoretical study of the bridging in β-Halo Ethyl

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Mechanistic Insights into the Inhibition of Cathepsin B and Rhodesain with Low-Molecular Inhibitors

Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern

Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Calculation of hyperfine coupling constants : An ab initio MRD-CI study for nitrogen to analyse the effects of the basis sets and CI parameter

An MRD-CI study of low-lying electronic states in CaF

The Reaction of Singlet and Triplet Methylen with Ethene - A Multi-Reference CI Study

Computational Investigation of Pathogenic Enzymes and their Covalent Inhibition

Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model

Theoretical investigation of ESR parameters: H2CN and H2CO+

Theoretical study of the bridging in β-Halo Ethyl

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Mechanistic Insights into the Inhibition of Cathepsin B and Rhodesain with Low-Molecular Inhibitors

Untersuchung von Hyperfeinkopplungskonstanten in Abhängigkeit von Basissatz und CI-Parametern

Study of influences of various excitation classes on ab initio calculated isotropic hyperfine coupling constants

Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function

Calculation of hyperfine coupling constants : An ab initio MRD-CI study for nitrogen to analyse the effects of the basis sets and CI parameter

An MRD-CI study of low-lying electronic states in CaF

The Reaction of Singlet and Triplet Methylen with Ethene - A Multi-Reference CI Study

Computational Investigation of Pathogenic Enzymes and their Covalent Inhibition

Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model

Theoretical investigation of ESR parameters: H2CN and H2CO+

Theoretical study of the bridging in β-Halo Ethyl

Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule

Mechanistic Insights into the Inhibition of Cathepsin B and Rhodesain with Low-Molecular Inhibitors

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