's Advances in Chemical Physics: Ab Initio Methods in Quantum PDF

ISBN-10: 0470142944

ISBN-13: 9780470142943

ISBN-10: 0471909017

ISBN-13: 9780471909019

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

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In cases in which several determinants are (nearly) degenerate or excited states are optimized, a modified procedure has to be applied. The method we use is based on the partitioning of the configuration space into a small primary ( P )and a large secondary (Q) set. The P space contains all configurations whose energies H , , lie below a certain threshold. The total wavefunction can then be written as where 30 HANS-JOACHIM WERNER are contracted Q-space functions for each state rn. These functions are automatically orthogonal to all P-space configurations and can be orthonormalized among themselves.

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.

Results from Ref. 56. u. in second and third iterations. 0278827310 hartree. Results from Ref. 56. 0000000969 (6) Iter. O001465216(14) - "For details, see Ref. 56; number of CI updates per iteration in parentheses. *Active space: 80-10o. 3n-4n, 16; start with canonical SCF orbitals. 'Active space: 8u-llu, 3n-5n, 16; start with canonical SCF orbitals. dActive space: 80-1 lo, 3 n - h . 26; start with orbitals from 49 140 CSF calculation this size can now be performed routinely. Table VII shows even larger t e s t calculations for the FeO molecule.

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


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