Diabatic CASSCF orbitals and wavefunctions

W. Domcke; C. Woywod; M. Stengle

doi:10.1016/0009-2614(94)00726-8

Diabatic CASSCF orbitals and wavefunctions

W. Domcke
, C. Woywod
, M. Stengle

TUM Emeriti of Excellence

Technische Universität München

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

83 Zitate (Scopus)

Abstract

It is shown that diabatic CASSCF orbitals can conveniently be obtained via a block-diagonalization of the Fock matrix in a frozen-orbital representation. In a second step, diabatic N-electron wavefunctions are constructed by block-diagonalization of the Hamiltonian matrix in the representation of configuration-state functions. As a demonstration of the method, two-dimensional diabatic surfaces of the ¹A₂ and ¹B₁ excited states of ozone are reported.

Originalsprache	Englisch
Seiten (von - bis)	257-262
Seitenumfang	6
Fachzeitschrift	Chemical Physics Letters
Jahrgang	226
Ausgabenummer	3-4
DOIs	https://doi.org/10.1016/0009-2614(94)00726-8
Publikationsstatus	Veröffentlicht - 19 Aug. 1994

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10.1016/0009-2614(94)00726-8

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title = "Diabatic CASSCF orbitals and wavefunctions",

abstract = "It is shown that diabatic CASSCF orbitals can conveniently be obtained via a block-diagonalization of the Fock matrix in a frozen-orbital representation. In a second step, diabatic N-electron wavefunctions are constructed by block-diagonalization of the Hamiltonian matrix in the representation of configuration-state functions. As a demonstration of the method, two-dimensional diabatic surfaces of the 1A2 and 1B1 excited states of ozone are reported.",

author = "W. Domcke and C. Woywod and M. Stengle",

note = "Funding Information: This work has been supportedb y the Deutsche Forschungsgemeinschaanftd the Fonds der Chem-ischenIn dustrieT. he authorsw ouldl inet o thankB .O. Roos for makingt he MOLCAS-2 packagea vailable and M.P. Ftilscher for valuable help with the calculations.",

year = "1994",

month = aug,

day = "19",

doi = "10.1016/0009-2614(94)00726-8",

language = "English",

volume = "226",

pages = "257--262",

journal = "Chemical Physics Letters",

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T1 - Diabatic CASSCF orbitals and wavefunctions

AU - Domcke, W.

AU - Woywod, C.

AU - Stengle, M.

N1 - Funding Information: This work has been supportedb y the Deutsche Forschungsgemeinschaanftd the Fonds der Chem-ischenIn dustrieT. he authorsw ouldl inet o thankB .O. Roos for makingt he MOLCAS-2 packagea vailable and M.P. Ftilscher for valuable help with the calculations.

PY - 1994/8/19

Y1 - 1994/8/19

N2 - It is shown that diabatic CASSCF orbitals can conveniently be obtained via a block-diagonalization of the Fock matrix in a frozen-orbital representation. In a second step, diabatic N-electron wavefunctions are constructed by block-diagonalization of the Hamiltonian matrix in the representation of configuration-state functions. As a demonstration of the method, two-dimensional diabatic surfaces of the 1A2 and 1B1 excited states of ozone are reported.

AB - It is shown that diabatic CASSCF orbitals can conveniently be obtained via a block-diagonalization of the Fock matrix in a frozen-orbital representation. In a second step, diabatic N-electron wavefunctions are constructed by block-diagonalization of the Hamiltonian matrix in the representation of configuration-state functions. As a demonstration of the method, two-dimensional diabatic surfaces of the 1A2 and 1B1 excited states of ozone are reported.

UR - https://www.scopus.com/pages/publications/0001612151

U2 - 10.1016/0009-2614(94)00726-8

DO - 10.1016/0009-2614(94)00726-8

M3 - Article

AN - SCOPUS:0001612151

SN - 0009-2614

VL - 226

SP - 257

EP - 262

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Diabatic CASSCF orbitals and wavefunctions

Abstract

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