Full configuration interaction (or full CI) is a linear variational approach which provides numerically exact solutions (within the infinitely… (More)

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2017

2017

Both the replicated and distributed data parallel full configuration interaction (FCI) implementations are described. The… (More)

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2013

2013

which is a linear combination of n-electron configurations, or determinants, with coefficients equal to c!. The components… (More)

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2011

2011

The simplest iterative complement (SIC) calculations starting from Hartree-Fock and giving full configuration interaction (CI) at… (More)

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2011

2011

- Xiao Wei Sheng, Lukasz Mentel, Oleg V. Gritsenko, Evert Jan Baerends
- Journal of Computational Chemistry
- 2011

This article investigates the errors in supermolecule calculations for the helium dimer. In a full CI calculation, there are two… (More)

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2008

2008

- Philip Sternberg, Pieter Maris, +4 authors Chao Yang
- 2008

One of the emerging computational approaches in nuclear physics is the full configuration interaction (FCI) method for solving… (More)

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2007

2007

- José-Vicente Pitarch Ruiz, José Sánchez-Marín, A. M. Velasco
- Journal of Computational Chemistry
- 2007

The all-electron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited… (More)

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2005

2005

- Zhengting Gan, Robert J. Harrison
- ACM/IEEE SC 2005 Conference (SC'05)
- 2005

We describe an efficient parallel and vector algorithm for solving huge eigen-vector problems in quantum chemistry. An… (More)

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2002

2002

Several approximate correlation methods have been assessed for bond breaking reactions in BH, HF, and CH4 by comparison to the… (More)

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2002

2002

We compare several standard polarized double-zeta basis sets for use in full configuration interaction benchmark computations… (More)

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1999

1999

- Todd J. Martinez, Aseem Mehta, Emily A. Carter
- 1999

A pseudospectral formulation of the full configuration interaction method is presented in this paper. This represents the first… (More)

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