Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models

Roberto L.A. Haiduke; Albérico B.F. da Silva

doi:10.1002/jcc.20321

Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models

Journal of Computational Chemistry ◽

10.1002/jcc.20321 ◽

2005 ◽

Vol 27 (1) ◽

pp. 61-71 ◽

Cited By ~ 16

Author(s):

Roberto L.A. Haiduke ◽

Albérico B.F. da Silva

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Uniform Sphere

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Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models

Journal of Computational Chemistry ◽

10.1002/jcc.23400 ◽

2013 ◽

pp. n/a-n/a ◽

Cited By ~ 2

Author(s):

Tiago Quevedo Teodoro ◽

Roberto Luiz Andrade Haiduke

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Uniform Sphere

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Accurate relativistic adapted Gaussian basis sets for Cesium through Radon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models

Journal of Computational Chemistry ◽

10.1002/jcc.20500 ◽

2006 ◽

Vol 27 (16) ◽

pp. 1970-1979 ◽

Cited By ~ 16

Author(s):

Roberto L. A. Haiduke ◽

Albérico B. F. Da Silva

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Uniform Sphere

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Adapted relativistic prolapse-free Gaussian basis sets for closed shell atoms up to nobelium and to be used with the uniform sphere nucleus model

International Journal of Quantum Chemistry ◽

10.1002/qua.21076 ◽

2006 ◽

Vol 106 (13) ◽

pp. 2790-2803 ◽

Cited By ~ 3

Author(s):

Luiz Guilherme M. De Macedo ◽

Roberto L. A. Haiduke ◽

Moacyr Comar ◽

Albérico B. F. Da Silva

Keyword(s):

Closed Shell ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Uniform Sphere

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Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O

Chemical Physics Letters ◽

10.1016/0009-2614(84)85642-0 ◽

1984 ◽

Vol 105 (2) ◽

pp. 167-170 ◽

Cited By ~ 7

Author(s):

Ludwik Adamowicz ◽

Rodney J. Bartlett

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Generation Procedure

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Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.02.003 ◽

2007 ◽

Vol 810 (1-3) ◽

pp. 103-111 ◽

Cited By ~ 57

Author(s):

P.A. Fantin ◽

P.L. Barbieri ◽

A. Canal Neto ◽

F.E. Jorge

Keyword(s):

Dipole Moment ◽

Dft Calculations ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Quadruple Zeta

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Non-empirical calculations on diatomic transition metals. I. An investigation of various orbital contraction schemes of gaussian basis sets on the SCF level for Zn2

Chemical Physics Letters ◽

10.1016/0009-2614(77)80364-3 ◽

1977 ◽

Vol 50 (3) ◽

pp. 451-454 ◽

Cited By ~ 5

Author(s):

Hans-Herber Schmidtke ◽

Andreas Wolf

Keyword(s):

Transition Metals ◽

Basis Sets ◽

Gaussian Basis Sets

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Small gaussian basis sets for AB initio calculations on large molecules

Chemical Physics Letters ◽

10.1016/0009-2614(79)80477-7 ◽

1979 ◽

Vol 63 (1) ◽

pp. 145-150 ◽

Cited By ~ 23

Author(s):

E.L. Mehler ◽

C.H. Paul

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Large Molecules

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Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/22/14/007 ◽

1989 ◽

Vol 22 (14) ◽

pp. 2223-2240 ◽

Cited By ~ 301

Author(s):

K Kaufmann ◽

W Baumeister ◽

M Jungen

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets

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Generalized Hylleraas-Gaussian basis sets applied to the variational treatment of two-electron atoms

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)66:4<287::aid-qua5>3.0.co;2-r ◽

1998 ◽

Vol 66 (4) ◽

pp. 287-300 ◽

Cited By ~ 3

Author(s):

A. Flores-Riveros

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Variational Treatment

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Relativistic Gaussian basis sets for the elements K - Uuo

Theoretical Chemistry Accounts ◽

10.1007/s002140000209 ◽

2001 ◽

Vol 105 (3) ◽

pp. 252-258 ◽

Cited By ~ 170

Author(s):

Knut Faegri Jr

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets

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