Computation scheme for optimizing multiconfigurational wave‐functions

Kuprievich, V. A.; Klymenko, V. E.

doi:10.1002/qua.560100603

Cited by 15 publications

(6 citation statements)

References 19 publications

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“…3; their optimization was performed by the one-electron Hamiltonian method in accordance with the computational scheme proposed by us in Ref. 7. The calculations on the electronic structure were made by the BESM-6 computer using the program B-1 [8].…”

Section: Methods Of Calculationmentioning

confidence: 99%

Role of electron correlation in the quantum‐mechanical calculations of the coulomb interaction energy in the DNA base pairs

Kuprievich¹,

Kudritskaya²,

Klymenko³

1979

Int J of Quantum Chemistry

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The intermolecular electronic correlation contributions to the Coulomb component of the nucleic acid base interaction energy are estimated. The Coulomb energy is evaluated with the use of atomic monopoles, which are determined from the rr-electronic densities calculated by the SCF method and by employing partially or completely optimized APSG wave functions. When the correlation is thus taken into account, a systematic decrease in atomic charges occurs; this effect is considerable only if an optimized orbital set is used. As a result, the Coulomb interaction energy due to the rr-electronic atoms decreases from -1.13 to -0.85 kcal/mol for the AT pair and from -7.15 to -4.61 kcal/mol for the GC pair.

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Section: Methods Of Calculationmentioning

confidence: 99%

Role of electron correlation in the quantum‐mechanical calculations of the coulomb interaction energy in the DNA base pairs

Kuprievich¹,

Kudritskaya²,

Klymenko³

1979

Int J of Quantum Chemistry

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“…Condition (17) often does not hold for the initial approximation, which, as a rule, is far off from the minimum, so that some A, happen to be near zero or negative. To approach the minimum, in this case, we can apply the technique used in the ROEH scheme [16,17]; that is, we introduce the constant x and define the step components by the formula x ; = -v,/A, (18) where When determined by Eq. (18), the step components with large I V,/A,I prove to be close to l/x, their signs being opposite to those of the corresponding gradient components.…”

Section: The Combined Oeh Methodsmentioning

confidence: 99%

“…Notice that this procedure, compared to the ROEH computation scheme described in detail in Ref. [16], requires only one additional array for storing the preceding step components which are necessary to calculate the additions 2 , .…”

Section: The Combined Oeh Methodsmentioning

confidence: 99%

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Modified one-electron Hamiltonian method in MC SCF theory

Kuprievich

Klimenko

1977

Theor Exp Chem

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ya str. 14 -b, 252130, Kiev -130, U. S. S. R. AbstractsFor orbital optimization within the MC SCF theory a modification of the OEH method is proposed with the direction of descent determined according to the Fletcher-Reeves gradient method. The combined method developed on this basis ensures the convergence of the iterative process when the Hessian singularities occur. The convergence properties of the method proposed are studied by performing the ab initio water molecule calculations using two types of multiconfigurational wave functions.Pour optimaliser les orbitales dans le cadre de la thiorie MC-SCF on propose une modification du proctdt OEH avec la ligne de pente dtterminte selon la mithode de Fletcher-Reeves. Cette mtthode combinie assure la convergence du processus ittratif quand il y a des singularitis Hessiennes. Les proprittis de convergence de la mtthode sont etudiies par des calculs pour la moltcule d'eau avec deux types de fonctions d'onde multiconfigurationnelles.Fur die Orbitaloptimisierung im Rahmen der MC-SCF-Theorie wird eine Modifizierung des OEH-Verfahrens vorgeschlagen, wobei die Abstiegrichtung mit der Fletcher-Reeves'schen Gradientmethode bestimmt wird. Mit dieser kom binierten Methode konvergiert der Iterationsprozess wenn Hessische Singularitaten vorkommen. Die Konvergenzeigenschaften der Methode werden mit zwei Typen von Vielkonfigurationsfunktionen fur das Wassermolekiil studiert.

show abstract

Modified one‐electron hamiltonian method in the MC SCF theory

Kuprievich¹,

Klymenko²

1977

Int J of Quantum Chemistry

View full text Add to dashboard Cite

For orbital optimization within the MC SCF theory a modification of the OEH method is proposed with the direction of descent determined according to the Fletcher–Reeves gradient method. The combined method developed on this basis ensures the convergence of the iterative process when the Hessian singularities occur. The convergence properties of the method proposed are studied by performing the ab initio water molecule calculations using two types of multiconfigurational wave functions.

show abstract

Computation scheme for optimizing multiconfigurational wave‐functions

Cited by 15 publications

References 19 publications

Role of electron correlation in the quantum‐mechanical calculations of the coulomb interaction energy in the DNA base pairs

Role of electron correlation in the quantum‐mechanical calculations of the coulomb interaction energy in the DNA base pairs

Modified one-electron Hamiltonian method in MC SCF theory

Modified one‐electron hamiltonian method in the MC SCF theory

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