Advances in Chemical Physics: Ab Initio Methods in Quantum - download pdf or read online

ISBN-10: 0470142944

ISBN-13: 9780470142943

ISBN-10: 0471909017

ISBN-13: 9780471909019

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Extra resources for Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2, Volume 69

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It should also be noted CASSCF-SCEP wavefunctions are invariant with respect to any unitary transformation among the internal orbitals, provided the CI coefficients are fully re-optimized for the transformed orbitals. Thus, in the CASSCF-SCEP method uncertainties arising from the choice of the molecular orbitals and the reference configurations are minimized. It is clear that CASSCF wavefunctions often contain many unimportant configurations. One could argue that this makes a CASSCF-SCEP calculation unnecessarily expensive.

DIRECT MCSCF AND MCSCF-CI METHOIX 33 TABLE IX Convergence of state-averaged CASSCF calculations for the X and A states of NH,”. Iter. Energy diff! 0 bohr. 2). 2). Start with canonical SCF orbitals of electronic ground state. Active space (in C,, symmetry): 2a1-6a,, lb1-2b,, lb,-2b2, l a , orbital frozen. bChange of average energy in successive iterations. u. YE,,iR:i)4. , Ref. 47). Therefore, state-averaged calculations of the size shown in Tables VIII and IX were previously not possible. A typical example for the application of the state-averaging procedure is a calculation of the potential energy and transition moment surfaces for the and A electronic states of NH, * O .

Neglecting terms arising from the change of the operator G', these can be approximated by Dri = 2(Gir - Gri) ( 102) Again, this approximation is not appropriate if li) is a valence orbital. H. A Direct Configuration-interactionMethod for Complete Active Space Calculations In the wavefunction optimization procedure outlined in the previous sections the coefficients { c I }can be optimized by any available CI procedure. 28 HANS-JOACHIM WERNER For short CI expansions one could simply construct and diagonalize the Hamiltonian matrices H'".

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