Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT...
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Autor*in:	Hedegård, Erik Donovan [verfasserIn] Olsen, Jógvan Magnus Haugaard Knecht, Stefan Kongsted, Jacob Jensen, Hans Jørgen Aagaard

Format:	Artikel
Sprache:	Englisch

Erschienen:	2015

Schlagwörter:	Water - chemistry Acetone - chemistry Rhodopsin - chemistry Uracil - chemistry Retinoids - chemistry Solvents - chemistry

Übergeordnetes Werk:	Enthalten in: The journal of chemical physics - Melville, NY : AIP, 1933, 142(2015), 11
Übergeordnetes Werk:	volume:142 ; year:2015 ; number:11

Links:	Volltext Link aufrufen

DOI / URN:	10.1063/1.4914922

Katalog-ID:	OLC1965732402

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520			\|a We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.
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allfields	10.1063/1.4914922 doi PQ20160617 (DE-627)OLC1965732402 (DE-599)GBVOLC1965732402 (PRQ)c1173-24c4ddff548d6d2298c55d00046b7b92dbc302d1995a79f8bebed3fda9a6a0650 (KEY)0048355920150000142001100000polarizableembeddingwithamulticonfigurationshortra DE-627 ger DE-627 rakwb eng 540 530 DNB Hedegård, Erik Donovan verfasserin aut Polarizable embedding with a multiconfiguration short-range density functional theory linear response method 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks. Water - chemistry Acetone - chemistry Rhodopsin - chemistry Uracil - chemistry Retinoids - chemistry Solvents - chemistry Olsen, Jógvan Magnus Haugaard oth Knecht, Stefan oth Kongsted, Jacob oth Jensen, Hans Jørgen Aagaard oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 142(2015), 11 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:142 year:2015 number:11 http://dx.doi.org/10.1063/1.4914922 Volltext http://www.ncbi.nlm.nih.gov/pubmed/25796237 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 142 2015 11
spelling	10.1063/1.4914922 doi PQ20160617 (DE-627)OLC1965732402 (DE-599)GBVOLC1965732402 (PRQ)c1173-24c4ddff548d6d2298c55d00046b7b92dbc302d1995a79f8bebed3fda9a6a0650 (KEY)0048355920150000142001100000polarizableembeddingwithamulticonfigurationshortra DE-627 ger DE-627 rakwb eng 540 530 DNB Hedegård, Erik Donovan verfasserin aut Polarizable embedding with a multiconfiguration short-range density functional theory linear response method 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks. Water - chemistry Acetone - chemistry Rhodopsin - chemistry Uracil - chemistry Retinoids - chemistry Solvents - chemistry Olsen, Jógvan Magnus Haugaard oth Knecht, Stefan oth Kongsted, Jacob oth Jensen, Hans Jørgen Aagaard oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 142(2015), 11 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:142 year:2015 number:11 http://dx.doi.org/10.1063/1.4914922 Volltext http://www.ncbi.nlm.nih.gov/pubmed/25796237 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 142 2015 11
allfields_unstemmed	10.1063/1.4914922 doi PQ20160617 (DE-627)OLC1965732402 (DE-599)GBVOLC1965732402 (PRQ)c1173-24c4ddff548d6d2298c55d00046b7b92dbc302d1995a79f8bebed3fda9a6a0650 (KEY)0048355920150000142001100000polarizableembeddingwithamulticonfigurationshortra DE-627 ger DE-627 rakwb eng 540 530 DNB Hedegård, Erik Donovan verfasserin aut Polarizable embedding with a multiconfiguration short-range density functional theory linear response method 2015 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks. Water - chemistry Acetone - chemistry Rhodopsin - chemistry Uracil - chemistry Retinoids - chemistry Solvents - chemistry Olsen, Jógvan Magnus Haugaard oth Knecht, Stefan oth Kongsted, Jacob oth Jensen, Hans Jørgen Aagaard oth Enthalten in The journal of chemical physics Melville, NY : AIP, 1933 142(2015), 11 (DE-627)129079049 (DE-600)3113-6 (DE-576)014411660 0021-9606 nnns volume:142 year:2015 number:11 http://dx.doi.org/10.1063/1.4914922 Volltext http://www.ncbi.nlm.nih.gov/pubmed/25796237 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_21 GBV_ILN_59 GBV_ILN_70 GBV_ILN_2016 GBV_ILN_2279 AR 142 2015 11
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author	Hedegård, Erik Donovan
spellingShingle	Hedegård, Erik Donovan ddc 540 misc Water - chemistry misc Acetone - chemistry misc Rhodopsin - chemistry misc Uracil - chemistry misc Retinoids - chemistry misc Solvents - chemistry Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
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topic	ddc 540 misc Water - chemistry misc Acetone - chemistry misc Rhodopsin - chemistry misc Uracil - chemistry misc Retinoids - chemistry misc Solvents - chemistry
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title	Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
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title_full	Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
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title_sort	polarizable embedding with a multiconfiguration short-range density functional theory linear response method
title_auth	Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
abstract	We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.
abstractGer	We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.
abstract_unstemmed	We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of Dalton. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.
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title_short	Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
url	http://dx.doi.org/10.1063/1.4914922 http://www.ncbi.nlm.nih.gov/pubmed/25796237
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author2	Olsen, Jógvan Magnus Haugaard Knecht, Stefan Kongsted, Jacob Jensen, Hans Jørgen Aagaard
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up_date	2024-07-03T18:56:27.367Z
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