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CASSCF Complete Active Space Self

CASSCF Complete active space self-consistent field... [Pg.550]

CASSCF Complete Active Space Self-Consistent Field. An MCSCF calculation which includes all excitations of a given type from a chosen set of reference molecular orbitals. [Pg.393]

Canonical ensemble 60 Cartesian components 4 Cartesian Gaussian-type orbitals 161 CASSCF (Complete Active Space Self Consistent Field) model 205 cc-pVDZ (Correlation-consistent Basis Sets) 175, 201 Centrifugal effects 276 Charge element 15 Choice of origin 297... [Pg.174]

This calculation is typically performed in some form of a restricted configuration interaction (Cl) expansion (CASSCF [complete active space self consistent field], MRCI [multireference configuration interaction]). The perturbation V is represented by the operators and The perturbed wave function F and energy E satisfy the equation... [Pg.125]

CASSCF complete active space self consistent yield. An MCSCF technique involving... [Pg.25]

More recently, the influence on the Bi(ai bj) (n,7t ) excitation of 1 in water was studied starting from ab initio CASSCF (complete active space self consistent field) estimates of the gas-phase electronic excitation properties, followed by Monte Carlo simulations to elucidate the structures of the liquid around the ground and excited state solute. Finally, the solvent shift was evaluated based on gas-phase charge distributions and solvent structures. One linear H-bond to each N-atom of 1 is predicted for diluted solutions <2003CPL(368)377, 2004JCC813>, and three H-bonds to the ground state... [Pg.7]

CASSCF Complete Active Space Self-Consistent Eield... [Pg.259]

The energy of Co atom binding to graphene sheet predicted with GGA-PW91 is more than five times lower than that to the coronene molecule predicted by CASSCF (complete active space self-consistent field) with a complex basis set of triple- quality (Table 11.3, rows 8 and 9). Such a severe discrepancy is surprising even considering the different graphene models used. This also may be caused by the incompleteness of active space in the CASSCF calculations as only it-orbitals of coronene and d-orbitals of Co were included. [Pg.343]

See other pages where CASSCF Complete Active Space Self is mentioned: [Pg.2222]    [Pg.137]    [Pg.711]    [Pg.306]    [Pg.476]    [Pg.3808]    [Pg.3812]    [Pg.360]    [Pg.124]    [Pg.273]    [Pg.2222]    [Pg.3807]    [Pg.3811]    [Pg.64]    [Pg.107]    [Pg.135]    [Pg.124]   


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Activation space

Active space

CASSCF

Complete Active Space Self-Consistent Field CASSCF) method

Complete active space

Complete active space self-consistent field CASSCF)

Complete active space self-consistent field CASSCF) approach

Complete active space self-consistent field CASSCF) calculations

Complete active space self-consistent field CASSCF) technique

Complete active space self-consistent field CASSCF) technique, non-adiabatic

Complete active space self-consistent field CASSCF/CASPT2 calculations

Complete active space self-consistent-field CASSCF) wave function

Complete-active-space self-consistent field CASSCF) theory

Self-activation

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