How Exponential Type Orbitals Recently Became a Viable Basis Set Choice in Molecular Electronic Structure Work and When to Use Them

NATO Science for Peace and Security Series A: Chemistry and Biology - SelfOrganization of Molecular Systems ◽

10.1007/978-90-481-2590-6_10 ◽

2009 ◽

pp. 199-219

Author(s):

Philip E. Hoggan

Keyword(s):

Electronic Structure ◽

Exponential Type ◽

Basis Set ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Exponential Type Orbitals

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Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory

10.1016/c2012-0-13666-8 ◽

2013 ◽

Keyword(s):

Electronic Structure ◽

Exponential Type ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Exponential Type Orbitals

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Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials

The Journal of Chemical Physics ◽

10.1063/1.3551512 ◽

2011 ◽

Vol 134 (6) ◽

pp. 064104 ◽

Author(s):

F. R. Petruzielo ◽

Julien Toulouse ◽

C. J. Umrigar

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Basis Set ◽

Structure Theory ◽

Natural Orbital ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

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On ‘infinite basis set limits’ in molecular electronic structure calculations

Computers & Chemistry ◽

10.1016/s0097-8485(00)00094-2 ◽

2001 ◽

Vol 25 (1) ◽

pp. 109-115 ◽

Author(s):

S. Wilson ◽

D. Moncrieff

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Set ◽

Molecular Electronic ◽

Infinite Basis ◽

Molecular Electronic Structure ◽

Structure Calculations

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A universal basis set for high-precision molecular electronic structure studies

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/27/1/007 ◽

1994 ◽

Vol 27 (1) ◽

pp. 1-13 ◽

Author(s):

D Moncrieff ◽

S Wilson

Keyword(s):

Electronic Structure ◽

High Precision ◽

Basis Set ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Universal Basis Set

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A universal basis set for high-precision molecular electronic structure studies: correlation effects in the ground states of , CO, BF and

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/31/17/009 ◽

1998 ◽

Vol 31 (17) ◽

pp. 3819-3841 ◽

Author(s):

D Moncrieff ◽

S Wilson

Keyword(s):

Electronic Structure ◽

High Precision ◽

Ground States ◽

Basis Set ◽

Correlation Effects ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Universal Basis Set

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A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

Journal of Computational Chemistry ◽

10.1002/jcc.23935 ◽

2015 ◽

Vol 36 (18) ◽

pp. 1390-1398 ◽

Author(s):

Alexander K. H. Weiss ◽

Christian Ochsenfeld

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

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The general atomic and molecular electronic structure system hondo: Version 7.0

Computer Physics Communications ◽

10.1016/0010-4655(89)90116-1 ◽

1989 ◽

Vol 52 (3) ◽

pp. 415-425 ◽

Author(s):

M. Dupuis ◽

J.D. Watts ◽

H.O. Villar ◽

G.J.B. Hurst

Keyword(s):

Electronic Structure ◽

Molecular Electronic ◽

Structure System ◽

Molecular Electronic Structure

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New methods for accelerating the convergence of molecular electronic integrals over exponential type orbitals

Molecular Physics ◽

10.1080/0026897021000026809 ◽

2003 ◽

Vol 101 (1-2) ◽

pp. 19-31 ◽

Author(s):

HASSAN SAFOUHI ◽

PHILIP HOGGAN

Keyword(s):

Exponential Type ◽

Molecular Electronic ◽

New Methods ◽

Exponential Type Orbitals

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A new implementation of the full CCSDT model for molecular electronic structure

Chemical Physics Letters ◽

10.1016/0009-2614(88)80110-6 ◽

1988 ◽

Vol 152 (4-5) ◽

pp. 382-386 ◽

Author(s):

Gustavo E. Scuseria ◽

Henry F. Schaefer

Keyword(s):

Electronic Structure ◽

Molecular Electronic ◽

Molecular Electronic Structure

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Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations

Molecular Physics ◽

10.1080/00268979400100384 ◽

1994 ◽

Vol 82 (3) ◽

pp. 523-530 ◽

Author(s):

D. Moncrieff ◽

S. Wilson

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Molecular Electronic ◽

Gaussian Functions ◽

Molecular Electronic Structure ◽

Structure Calculations

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