Self-consistent field method complete active space, combination with

In order to correlate the solid state and solution phase structures, molecular modelling using the exciton matrix method was used to predict the CD spectrum of 1 from its crystal structure and was compared to the CD spectrum obtained in CHC13 solutions [23]. The matrix parameters for NDI were created using the Franck-Condon data derived from complete-active space self-consistent fields (CASSCF) calculations, combined with multi-configurational second-order perturbation theory (CASPT2). 

CAS SCF Complete Active Space Self-Consistent Field An iterative and variational method of solving the Schrddinger equation with the variational wave fune-tion in the form of a linear combination of aU the Slater determinants (eoef-ficients and spinorbitals are determined variationaUy) that ean be built from a limited set of the spinorbitals (forming the active space). 

In this chapter, the quantum chemical simulation of actinide and lanthanide complexes will be considered. The need for a multiconfigurational description of the wavefimction is discussed, and the complete-active-space self-consistent-field (CASSCF) approach, along with some related methods, is introduced and discussed. This approach, originally developed by Bj om Roos, allows for the strong static correlation present in these complexes due to a combination of electron-electron interactions and weak crystal field splittings to be taken into consideration in a systematic manner. Extensions to this approach, which also account for dynamical correlation will also be considered, fit the finally section, the application of the CASSCF approach will be illustrated with examples from the literature. 

The 3D-R1SM-KH solvation method can be combined in a self-consistent field approach with any multireference electronic structure theory. Sato et al. pioneered such a combination of 3D-RISM-KH and ab initio complete active space SCF method. ... 

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