TY - JOUR
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 - http://www.scopus.com/inward/record.url?scp=0001612151&partnerID=8YFLogxK
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 -