Advances in Chemical Physics: Ab Initio Methods in Quantum

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

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TABLE XI1 Comparison of dipole and transition moments of OH (X2n-A2X') for internally contracted and uncontracted MCSCF-SCEP wavefunctions". 33 "Eight and 10 reference configurations for the X and A states, respectively. The orbitals used for both states have been obtained by minimizing the energy average of the two reference wavefunctions. should increase with the number of reference configurations, and reach a maximum for CASSCF reference wavefunctions. So far, however, the evaluation of the coupling coefficients has been a bottleneck in internally contracted MCSCF-SCEP calculations.

Owing to the variational determination of the P-space coefficients the elements yP vanish. This automatically eliminates the redundancies which are due to the ) brim, provided the P space contains at orthonormality constraints ( Y " l Y m = least as many configurations as there are states. The Q-space coefficients are updated using Eq. (112). Finally, the resulting CI vectors are reorthonormalized. If more than one CI iteration is done with a particular set of integrals, convergence of the procedure can be improved by including the Qspace vectors of all previous iterations into the second summation of Eq.

16) in Ref. 7) can then immediately be obtained by multiplying with the normalization factor [4(2 - p)(2 - q)(l + pdij) ( 1 + q 6 k l ) ] - 1 / 2For . the other cases we obtain: 2. mn)O) - 6ik (Ol Kmn[ mn mn Ejl,nm + (P + 4 - 2Pd(01 Ejm,nllo + (OlEjfIO)[2(2 - p ) 6 , , J i k + ( 2 - p ) ( 2 - q ) K i k ] >I (220) 3. i, j , k closed shell, 1 active: FiJP,klq = 2(2 - p)6,,C(OIEn,1O)(6ikJ'" n -pd2-p)(2- + p6jkJin) 4)~(OIEniIO)(6ikK'"+ @jkKin) (221) n 4. Q =0 (222) 5. i closed shell, j, k,1 active: FiJp,klq= C (OIEjl,nk n SEjk,nl10)C(2-p)Kin-2bpqJin] (223) 54 HANS-JOACHIM WERNER 6.

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