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Collect. Czech. Chem. Commun. 1988, 53, 2250-2265
https://doi.org/10.1135/cccc19882250

Accurate gaussian expansion of STO's. Test of many-center slater integrals

Jaime Fernández Rico, Guillermo Ramírez, Rafael López and José I. Fernández-Alonso

Departamento de Química Física y Química Cuántica, Universidad Autónoma de Madrid, C-XIV, E-28049 Madrid, Espana

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  • Pauzat Françoise, Pilmé Julien, Toulouse Julien, Ellinger Yves: About the collapse of the 3.3 μm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment. The Journal of Chemical Physics 2010, 133. <https://doi.org/10.1063/1.3465552>
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  • Fernández Rico J., Fernández J. J., Ema I., López R., Ramírez G.: Four-center integrals for Gaussian and exponential functions. Int J Quantum Chem 2001, 81, 16. <https://doi.org/10.1002/1097-461X(2001)81:1<16::AID-QUA5>3.0.CO;2-A>
  • Fern�ndez Rico J., Fern�ndez J. J., Ema I., L�pez R., Ram�rez G.: Four-center integrals for Gaussian and exponential functions. Int. J. Quant. Chem. 2001, 81, 16. <https://doi.org/10.1002/1097-461X(2001)81:1<16::AID-QUA5>3.0.CO;2-A>
  • Steinborn E. O., Homeier H. H. H., Ema I., Lopez R., Ramírez G.: Molecular calculations withB functions. Int J Quantum Chem 2000, 76, 244. <https://doi.org/10.1002/(SICI)1097-461X(2000)76:2<244::AID-QUA13>3.0.CO;2-T>
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  • Fernández Rico J., López R., Aguado A., Ema I., Ramírez G.: Reference program for molecular calculations with Slater-type orbitals. J Comput Chem 1998, 19, 1284. <https://doi.org/10.1002/(SICI)1096-987X(199808)19:11<1284::AID-JCC8>3.0.CO;2-G>
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  • Maslov I. V., Homeier H. H. H., Steinborn E. O.: Calculation of multicenter electron repulsion integrals in Slater‐type basis sets using the Σ‐separation method. Int J of Quantum Chemistry 1995, 55, 9. <https://doi.org/10.1002/qua.560550104>
  • Fernández Rico J., López R., Ramírez G., Tablero C.: Molecular integrals with Slater basis. V. Recurrence algorithm for the exchange integrals. The Journal of Chemical Physics 1994, 101, 9807. <https://doi.org/10.1063/1.467946>
  • Rico J. Fernández: Long‐Range multicenter integrals with slater functions: Gauss transform‐based methods. J Comput Chem 1993, 14, 1203. <https://doi.org/10.1002/jcc.540141010>
  • Montagnani Raffaele, Salvetti Oriano: Computation of many‐center exchange integrals over Slater orbitals up to 4d by means of optimized Gaussian expansions. Int J of Quantum Chemistry 1993, 47, 225. <https://doi.org/10.1002/qua.560470306>
  • Montagnani Raffaele, Salvetti Oriano: Computation of two‐, three‐, and four‐center exchange integrals over Slater basis by means of optimized Gaussian expansions. Int J of Quantum Chemistry 1992, 43, 273. <https://doi.org/10.1002/qua.560430209>
  • Perevozchikov V. I., Niukkanen A. V., Maslov I. V., Zelentsov D. Yu., Kel'man V. E.: Comparison of AB-initio methods for calculating two-center two-electron integrals in a Slater basis. J Struct Chem 1992, 32, 914. <https://doi.org/10.1007/BF00747459>
  • Rico J. Fernández, López R., Ramírez G.: Molecular integrals with Slater basis. IV. Ellipsoidal coordinate methods for three-center nuclear attraction integrals. The Journal of Chemical Physics 1992, 97, 7613. <https://doi.org/10.1063/1.463481>
  • Rico J. Fernández, López R., Ramírez G.: Molecular integrals with Slater basis. III. Three-center nuclear attraction integrals. The Journal of Chemical Physics 1991, 94, 5032. <https://doi.org/10.1063/1.460538>
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