The parallel implementation of a full configuration interaction program

Gan, Zhengting; Alexeev, Yuri; Gordon, Mark S.; Kendall, Ricky A.

doi:10.1063/1.1575193

Cited by 42 publications

(42 citation statements)

References 17 publications

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“…It can be used with single-as well as multiconfigurational zeroth-order reference functions; it systematically approximates the full CI limit while monitoring the closeness of this approximation along the way; it uses standard computational CI machinery and its efficiency is increased by the parallelization of these codes. 103,104 Application of this method using Dunning's correlation-consistent basis sets, 105 in conjunction with CBS extrapolations yielded 101 the binding energies of the diatomic molecules, C 2 , N 2 , O 2 , and F 2 , within the "chemical accuracy" 106 of 1.6 mhartree, comparing well with the recent experimentally based benchmark estimates of O'Neill and Gill. 107 In the present investigation, we demonstrate that the CEEIS method can also be successfully applied along a reaction path where the zeroth-order reference function is multiconfigurational and undergoes strong changes.…”

Section: Introductionsupporting

confidence: 54%

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method

Bytautas

Nagata

Gordon

et al. 2007

The Journal of Chemical Physics

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The recently introduced method of correlationenergy extrapolation by intrinsic scaling (CEEIS) is used to calculate the nonrelativistic electron correlations in the valence shell of the F2 molecule at 13 internuclear distances along the ground state potential energy curve from 1.14Åto8Å, the equilibrium distance being 1.412Å. Using Dunning's correlation-consistent double-, triple-, and quadruple-zeta basis sets, the full configuration interaction energies are determined, with an accuracy of about 0.3mhartree, by successively generating up to octuple excitations with respect to multiconfigurational reference functions that strongly change along the reaction path. The energies of the reference functions and those of the correlationenergies with respect to these reference functions are then extrapolated to their complete basis set limits. The applicability of the CEEIS method to strongly multiconfigurational reference functions is documented in detail. The recently introduced method of correlation energy extrapolation by intrinsic scaling ͑CEEIS͒ is used to calculate the nonrelativistic electron correlations in the valence shell of the F 2 molecule at 13 internuclear distances along the ground state potential energy curve from 1.14 Å to 8 Å, the equilibrium distance being 1.412 Å. Using Dunning's correlation-consistent double-, triple-, and quadruple-zeta basis sets, the full configuration interaction energies are determined, with an accuracy of about 0.3 mhartree, by successively generating up to octuple excitations with respect to multiconfigurational reference functions that strongly change along the reaction path. The energies of the reference functions and those of the correlation energies with respect to these reference functions are then extrapolated to their complete basis set limits. The applicability of the CEEIS method to strongly multiconfigurational reference functions is documented in detail.

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Section: Introductionsupporting

confidence: 54%

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method

Bytautas

Nagata

Gordon

et al. 2007

The Journal of Chemical Physics

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“…However, parallelization of determinant comparisons for this code has not been achieved and few parallel implementations of determinant-based full CI codes have been introduced. [43][44][45][46] Constructing A 22 uses coupling constants in the evaluation of Hamiltonian matrix elements [see eq. (25)], which is straightforward but not parallelized as mentioned earlier.…”

Section: Ci-orbital and Ci-ci Blocksmentioning

confidence: 99%

Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives

et al. 2005

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A parallel algorithm for solving the coupled-perturbed MCSCF (CPMCSCF) equations and analytic nuclear second derivatives of CASSCF wave functions is presented. A parallel scheme for evaluating derivative integrals and their subsequent use in constructing other derivative quantities is described. The task of solving the CPMCSCF equations is approached using a parallelization scheme that partitions the electronic hessian matrix over all processors as opposed to simple partitioning of the 3 N solution vectors among the processors. The scalability of the current algorithm, up to 128 processors, is demonstrated. Using three test cases, results indicate that the parallelization of derivative integral evaluation through a simple scheme is highly effective regardless of the size of the basis set employed in the CASSCF energy calculation. Parallelization of the construction of the MCSCF electronic hessian during solution of the CPMCSCF equations varies quantitatively depending on the nature of the hessian itself, but is highly scalable in all cases.

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“…Jointly, programs effi ciency follows this increase due to calculation methodology improvements (AIKENS, 2004;ALEXEEV, 2002;BOLDING, 2000;CHOI, 2003;FAMULARI, 1998;FEDOROV, 2004;GLAESEMANN, 1998). In 1995, Strout and Scuseria (STROUT, 1995) presented details about effects of integrals screening on the scaling properties of HF methods in large molecular systems treated in (ALMLÖF, 1982).…”

Section: Scaling Properties Of the Hartree-fock Methodsmentioning

confidence: 99%

A Methodology for Modeling the Complexity of the Hartree-Fock Procedure

Matos¹,

Bortolato²,

Camilo³

et al. 2008

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The maximum number of two electrons integrals (2e-integrals) calculated in the Hartree-Fock (HF) method is given by N 4 , where N is the number of basis functions involved in the calculation. However, in real situations, this amount of integrals can be reduced to the range ~N 3.5 to ~N 2 , depending on factors such as: the molecular structure and the basis set used in the calculation. The methodology presented in this work allows for anticipating the real amount of 2e-integrals calculated in a HF procedure to different molecular structures. The proposal is based on the average of the inertia moments that represent the geometry of the executed molecule. The molecules have been divided in 3 groups of molecular geometry: 3D, planar and linear. The experiments considered molecules with regular and irregular geometries, in the STO-3G, 6-31G and 6-311G basis set. Calculations have been carried out using the GAMESS package. Results demonstrate a consistent behavior for the methodology proposed, as for molecules with regular geometry and for molecules with more irregular geometric structure. The results presented in this paper will allow one to estimate the demand for hard disk and CPU generated in the execution of a molecule with the HF procedure.

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The parallel implementation of a full configuration interaction program

Cited by 42 publications

References 17 publications

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method

Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives

A Methodology for Modeling the Complexity of the Hartree-Fock Procedure

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