Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry. Xu, X., Gozem, S., Olivucci, M., & Truhlar, D. G The Journal of Physical Chemistry Letters, 4(2):253–258, 2013. Publisher: American Chemical Society![Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetry-corrected spin-flip Tamm?Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis?trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states. We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetry-corrected spin-flip Tamm?Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis?trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.
@article{xu_combined_2013,
title = {Combined {Self}-{Consistent}-{Field} and {Spin}-{Flip} {Tamm}–{Dancoff} {Density} {Functional} {Approach} to {Potential} {Energy} {Surfaces} for {Photochemistry}},
volume = {4},
url = {http://dx.doi.org/10.1021/jz301935x},
doi = {10.1021/jz301935x},
abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetry-corrected spin-flip Tamm?Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis?trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states. We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetry-corrected spin-flip Tamm?Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis?trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.},
number = {2},
journal = {The Journal of Physical Chemistry Letters},
author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G},
year = {2013},
note = {Publisher: American Chemical Society},
pages = {253--258},
}
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The method is illustrated by an application with the M05-2X exchange-correlation functional to cis?trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states. We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetry-corrected spin-flip Tamm?Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis?trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.","number":"2","journal":"The Journal of Physical Chemistry Letters","author":[{"propositions":[],"lastnames":["Xu"],"firstnames":["Xuefei"],"suffixes":[]},{"propositions":[],"lastnames":["Gozem"],"firstnames":["Samer"],"suffixes":[]},{"propositions":[],"lastnames":["Olivucci"],"firstnames":["Massimo"],"suffixes":[]},{"propositions":[],"lastnames":["Truhlar"],"firstnames":["Donald","G"],"suffixes":[]}],"year":"2013","note":"Publisher: American Chemical Society","pages":"253–258","bibtex":"@article{xu_combined_2013,\n\ttitle = {Combined {Self}-{Consistent}-{Field} and {Spin}-{Flip} {Tamm}–{Dancoff} {Density} {Functional} {Approach} to {Potential} {Energy} {Surfaces} for {Photochemistry}},\n\tvolume = {4},\n\turl = {http://dx.doi.org/10.1021/jz301935x},\n\tdoi = {10.1021/jz301935x},\n\tabstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetry-corrected spin-flip Tamm?Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis?trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states. We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetry-corrected spin-flip Tamm?Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis?trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.},\n\tnumber = {2},\n\tjournal = {The Journal of Physical Chemistry Letters},\n\tauthor = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G},\n\tyear = {2013},\n\tnote = {Publisher: American Chemical Society},\n\tpages = {253--258},\n}\n\n","author_short":["Xu, X.","Gozem, S.","Olivucci, M.","Truhlar, D. 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