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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 68, 1989 - Issue 2
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Original Articles

Universal gaussian and Slater-type bases for atoms H to Xe based on the generator coordinate Hartree-Fock method

I. ground and certain low-lying excited states of the neutral atoms

A.B.F. da Silva Departamento de Química e Física Molecular, Instituto de Física e Química de São Carlos, University of São Paulo, P.O. Box 369, 13560, São Carlos, SP, Brazil
,
H.F.M. da Costa Departamento de Química e Física Molecular, Instituto de Física e Química de São Carlos, University of São Paulo, P.O. Box 369, 13560, São Carlos, SP, Brazil
&
M. Trsic Departamento de Química e Física Molecular, Instituto de Física e Química de São Carlos, University of São Paulo, P.O. Box 369, 13560, São Carlos, SP, Brazil
Pages 433-445 | Received 02 Feb 1988, Accepted 31 May 1989, Published online: 23 Aug 2006

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P. L. Barbieri, P. A. Fantin & F. E. Jorge. (2006) Gaussian basis sets of triple and quadruple zeta valence quality for correlated wave functions. Molecular Physics 104:18, pages 2945-2954.
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R.C. BARBOSA & A. B. F. DA SILVA. (2003) A new proposal for the discretization of the Griffin—Wheeler—Hartree—Fock equations. Molecular Physics 101:8, pages 1073-1077.
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ORMEZINDOP. ANDRADE, ORLANDO A. V. AMARAL, TERTIUSL. FONSECA & MARCOSA. CASTRO. (2002) Calculations of the static polarizability and hyperpolarizability of the LiF molecule including vibrational contributions. Molecular Physics 100:12, pages 1975-1979.
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A.B.F. Da Silva & M. Trsic. (1993) Universal Gaussian and slater-type bases for atoms H to Xe based on the generator coordinate Hartree-Fock method. Molecular Physics 78:5, pages 1301-1307.
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Articles from other publishers (56)

Jorge I. Martínez-Araya. (2022) The Dual Descriptor Reveals the Janus–Faced Behaviour of Diiodine. Frontiers in Chemistry 10.
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Amanda R. Guimarães, Rugles C. Barbosa, Ana Cristina Mora Tello, Aldineia P. da Silva, Júlia M. A. Alves, Milena Palhares Maringolo & Albérico B. F. da Silva. (2021) Generation, contraction, and polarisation of Gaussian basis sets for atomic and molecular calculations using the generator coordinate method with polynomial discretisation: atoms from Na through Cl. Physical Chemistry Chemical Physics 23:31, pages 16989-16997.
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Milena Palhares Maringolo, Ana Cristina Mora Tello, Amanda Ribeiro Guimarães, Júlia Maria Aragon Alves, Francisco das Chagas Alves Lima, Elson Longo & Albérico Borges Ferreira da Silva. (2020) On polarization functions for Gaussian basis sets. Journal of Molecular Modeling 26:10.
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Rafael Costa-Amaral, Ana C. M. Tello, Moacyr ComarJr.Jr. & Albérico Borges Ferreira da Silva. (2020) Accurate atomic electron affinities calculated by using anionic Gaussian basis sets. Theoretical Chemistry Accounts 139:8.
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Susi Lehtola. (2020) Polarized Gaussian basis sets from one-electron ions. The Journal of Chemical Physics 152:13.
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Iulia Emilia Brumboiu, Olle Eriksson & Patrick Norman. (2019) Photoelectron Spectroscopy of Molecules Beyond the Electric Dipole Approximation. Journal of Chemical Theory and Computation 15:10, pages 5483-5494.
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Iulia Emilia Brumboiu, Olle Eriksson & Patrick Norman. (2019) Atomic photoionization cross sections beyond the electric dipole approximation. The Journal of Chemical Physics 150:4.
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Ricardo Celeste, Milena P. Maringolo, Moacyr ComarJr.Jr., Rommel B. Viana, Amanda R. Guimarães, Roberto L. A. Haiduke & Albérico B. F. da Silva. (2015) Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization. Journal of Molecular Modeling 21:10.
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Susi Lehtola, Pekka Manninen, Mikko Hakala & Keijo Hämäläinen. (2013) Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities. The Journal of Chemical Physics 138:4.
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W. F. D. Angelotti, R. L. A. Haiduke & M. Trsic. (2012) The generator coordinate method in the unrestricted Hartree-Fock formalism. International Journal of Quantum Chemistry 112:4, pages 941-947.
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Rinat R. Aysin, Larissa A. Leites, Vladimir V. Burlakov, Vladimir B. Shur, Torsten Beweries & Uwe Rosenthal. (2012) Peculiarities of Vibrational Spectra and Electronic Structure of the Five‐Membered Metallacyclocumulenes of the Group 4 Metals. European Journal of Inorganic Chemistry 2012:6, pages 922-928.
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E. Orestes, A. B. F. da Silva & K. Capelle. (2009) Excitation energies from ground-state density-functionals by means of generator coordinates. Physical Chemistry Chemical Physics 11:22, pages 4564.
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E. Orestes, K. Capelle, A. B. F. da Silva & C. A. Ullrich. (2007) Generator coordinate method in time-dependent density-functional theory: Memory made simple. The Journal of Chemical Physics 127:12.
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. 2007. Electronic, Atomic and Molecular Calculations. Electronic, Atomic and Molecular Calculations 169 .
. 2007. Electronic, Atomic and Molecular Calculations. Electronic, Atomic and Molecular Calculations 167 .
Milan Trsic & Albérico B.F. da Silva. 2007. Electronic, Atomic and Molecular Calculations. Electronic, Atomic and Molecular Calculations 151 161 .
Milan Trsic & Albérico B.F. da Silva. 2007. Electronic, Atomic and Molecular Calculations. Electronic, Atomic and Molecular Calculations 79 150 .
Milan Trsic & Albérico B.F. da Silva. 2007. Electronic, Atomic and Molecular Calculations. Electronic, Atomic and Molecular Calculations 55 78 .
Milan Trsic & Albérico B.F. da Silva. 2007. Electronic, Atomic and Molecular Calculations. Electronic, Atomic and Molecular Calculations 31 54 .
Oswaldo Treu Filho, José Ciríaco Pinheiro & Rogério Toshiaki Kondo. (2005) The generator coordinate Hartree–Fock method as strategy for building Gaussian basis sets to ab initio study of the process of adsorption of sulfur on platinum (200) surface. Journal of Molecular Structure: THEOCHEM 716:1-3, pages 89-92.
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J. Makarewicz & V. N. Glushkov. (2005) Efficient generation of distributed spherical Gaussian basis sets for molecules. International Journal of Quantum Chemistry 102:4, pages 353-367.
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L. G. M. De Macedo, R. C. Barbosa & A. B. F. da Silva. (2005) Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations. International Journal of Quantum Chemistry 102:1, pages 1-7.
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K. Capelle. (2003) Variational calculation of many-body wave functions and energies from density functional theory. The Journal of Chemical Physics 119:3, pages 1285-1288.
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Helena Duani, H�lio A. Duarte & Wagner B. De Almeida. (2003) Investigation of the quality of standard sulfur basis sets for molecules using a new generator coordinate method approach: Application to 2,2?-bithiophene. International Journal of Quantum Chemistry 95:2, pages 194-204.
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A. Canal Neto, B. L. Rodrigues, F. E. Jorge & E. V. R. De Castro. (2003) Gaussian basis sets for low-lying excited states of the atoms from He to Kr. International Journal of Quantum Chemistry 95:2, pages 184-189.
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R.M.L Savedra, J.C Pinheiro, O Treu Filho & R.T Kondo. (2002) Gaussian basis sets by generator coordinate Hartree–Fock method to ab initio calculations of electron affinities of enolates. Journal of Molecular Structure: THEOCHEM 587:1-3, pages 9-17.
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R. Centoducatte, F.E. Jorge & L.T. Peixoto. (2001) Adapted Gaussian basis sets for ions with N ≤54. Journal of Molecular Structure: THEOCHEM 539:1-3, pages 35-43.
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J.C. Pinheiro, M. Trsic & A.B.F. da Silva. (2001) Contracted Gaussian bases for the first-row atoms applied to neutral and charged diatomic molecules. Journal of Molecular Structure: THEOCHEM 539:1-3, pages 29-34.
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Y. B. Malykhanov, R. N. Pravosudov & V. V. Meshkov. (2000) Optimization of basis sets for isoelectronic series of closed-shell atoms in Hartree-Fock-Roothaan calculations. Journal of Structural Chemistry 41:2, pages 175-184.
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F.E. Jorge & P.A. Fantin. (1999) A universal basis set for cations and anions generated with the generator coordinate Hartree–Fock method. Chemical Physics 249:2-3, pages 105-111.
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I.N Jardim, O.Treu Filho, M.A.U Martines, M.R Davolos, M JafelicciJr.Jr. & J.C Pinheiro. (1999) Ab initio study of high tridymite by the formalism generator coordinate Hartree–Fock. Journal of Molecular Structure: THEOCHEM 464:1-3, pages 15-21.
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A. Hu, P. Otto & J. Ladik. (1999) Relativistic Gaussian functions for atoms by fitting numerical results with adaptive nonlinear least‐square algorithm. Journal of Computational Chemistry 20:7, pages 655-664.
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F.E Jorge & R.F Martins. (1998) Accurate universal basis set for H through Xe for Hartree–Fock calculations. Chemical Physics 233:1, pages 1-7.
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E. V. R. de Castro & F. E. Jorge. (1998) Accurate universal Gaussian basis set for all atoms of the Periodic Table. The Journal of Chemical Physics 108:13, pages 5225-5229.
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Marcelo Giordan, Rogério Custodio & Nelson H. Morgon. (1997) A universal basis set to be used along with pseudopotentials. Chemical Physics Letters 279:5-6, pages 396-402.
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F. E. Jorge, E. V. R. De Castro & A. B. F. Da Silva. (1997) A universal Gaussian basis set for atoms cerium through lawrencium generated with the generator coordinate Hartree-Fock method. Journal of Computational Chemistry 18:13, pages 1565-1569.
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J.C. Pinheiro, A.B.F. da Silva & M. Trsic. (1997) The generator coordinate Hartree-Fock method applied to the choice of a contracted gaussian basis for first-row atoms. Journal of Molecular Structure: THEOCHEM 394:2-3, pages 107-115.
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F.E. Jorge, E.V.R. de Castro & A.B.F. da Silva. (1997) Accurate universal Gaussian basis set for hydrogen through lanthanum generated with the generator coordinate Hartree-Fock method. Chemical Physics 216:3, pages 317-321.
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Herbert F. M. Dacosta, Milan Trsic & Alfredo M. Simas. (1997) Hydrogen-type orbitals in terms of Gaussian functions. International Journal of Quantum Chemistry 65:2, pages 143-150.
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J. C. Pinheiro, A. B. F. Da Silva & M. Trsic. (1997) Generator coordinate Hartree-Fock method applied to the choice of a contracted Gaussian basis for the second-row atoms. International Journal of Quantum Chemistry 63:5, pages 927-934.
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F.E. Jorge & A.B.F. Da Silva. (1996) The generator coordinate Dirac–Fock method applied to beryllium-like atomic species. Canadian Journal of Chemistry 74:9, pages 1748-1752.
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A.B.F. da Silva & M. Trsic. (1996) Gaussian- and Slater-type bases for ground and certain low-lying excited states of positive and negative ions of the atoms H through Xe based on the generator coordinate Hartree–Fock method. Canadian Journal of Chemistry 74:8, pages 1526-1534.
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F. E. Jorge & A. B. F. da Silva. (1996) A generator coordinate version of the closed-shell Dirac–Fock equations. The Journal of Chemical Physics 104:16, pages 6278-6285.
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N.H. Morgon, R. Custodio, J.G.R. Tostes & C.A. Taft. (1995) Influence of polarization functions on atomic properties of bridge N and H atoms of HCN … HCN. Journal of Molecular Structure: THEOCHEM 335:1-3, pages 11-23.
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Rogério Custodio, William M. Davis & John D. Goddard. (1994) Valence basis sets for tellurium: Weight functions as a basis set development tool and initial molecular applications. Journal of Molecular Structure: THEOCHEM 315, pages 163-172.
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G. L. Malli, A. B. F. Da Silva & Yasuyuki Ishikawa. (1994) Highly accurate relativistic universal Gaussian basis set: Dirac–Fock–Coulomb calculations for atomic systems up to nobelium. The Journal of Chemical Physics 101:8, pages 6829-6833.
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R. Custodio & J.D. Goddard. (1993) Can the linear combination of atomic orbital coefficients (the weight function) be used to improve the wavefunction?. Journal of Molecular Structure: THEOCHEM 281:1, pages 75-87.
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A.B.F. Da Silva, G.L. Malli & Yasuyuki Ishikawa. (1993) Relativistic universal Gaussian basis set for Dirac—Fock—Coulomb and Dirac—Fock—Breit SCF calculations on heavy atoms. Chemical Physics Letters 203:2-3, pages 201-204.
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G. L. Malli, A. B. F. Da Silva & Yasuyuki Ishikawa. (1993) Universal Gaussian basis set for accurate ab initio /P relat ivistic D irac - Fock calculations . Physical Review A 47:1, pages 143-146.
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G.L. Malli, A.B.F. Da Silva & Yasuyuki Ishikawa. (1993) Universal Gaussian basis set for relativistic calculations on atoms and molecules. Chemical Physics Letters 201:1-4, pages 37-40.
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R. Custodio & J.D. Goddard. (1992) On the improvement of geometric basis sets. Journal of Molecular Structure: THEOCHEM 277, pages 263-277.
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R. Custodio, M. Giordan, N. H. Morgon & J. D. Goddard. (2004) Application of an optimization technique to the discretized version of the Griffin–Hill–Wheeler–Hartree–Fock equations. International Journal of Quantum Chemistry 42:3, pages 411-423.
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H.F.M. da Costa, A.M. Simas, V.H. SmithJr.Jr. & M. Trsic. (1992) The generator coordinate Hartree—Fock method for molecular systems. Near Hartree—Fock limit calculations for N2, CO and BF. Chemical Physics Letters 192:2-3, pages 195-198.
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R. Celeste, H.F.M. da Costa, A.B.F. da Silva & M. Trsic. (1991) On the helium ground-state Hartree-Fock energy. Chemical Physics Letters 183:1-2, pages 31-33.
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H.F.M. da Costa, A.B.F. da Silva, J.R. Mohallem, A.M. Simas & M. Trsic. (1991) The generator coordinate Hartree-Fock method for molecular systems. Formalism and first applications to H2, LiH and Li2. Chemical Physics 154:3, pages 379-384.
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H.F.M. Da Costa, A.B.F. Da Silva, M. Trsic, A.M. Simas & A.J.A. Aquino. (1990) Generator coordinate gaussian expanded natural orbitals. Journal of Molecular Structure: THEOCHEM 210, pages 63-70.
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