García Hernández V (2010) Empleo de funciones de base espacialmente restringidas para el estudio de propiedades físico-químicas en moléculas orgánicas. Zorrilla D, García V, Sánchez-Márquez J, Fernández-Núñez M (2016) UCA-GSS software. Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G, Shamasundar KR, Adler TB, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Goll E, Hampel C, Hesselmann A, Hetzer G, Hrenar T, Jansen G, Köppl C, Liu Y, Lloyd AW, Mata RA, May AJ, McNicholas SJ, Meyer W, Mura ME, Nicklass A, O’Neill DP, Palmieri P, Peng D, Pflüger K, Pitzer R, Reiher M, Shiozaki T, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Wang M (2012) MOLPRO, version 2012.1, a package of ab initio programs.
J Phys Soc Japan 21:2306įrisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, revision a.02. O-ohata K, Taketa H, Huzinaga S (1966) Gaussian expansions of atomic orbitals. López R, Ramírez G, García de la Vega JM, Fernández RJ (1987) Large Gaussian expansions of STOs for the calculation of many-center molecular integrals with Slater basis.
Use of Gaussian expansions of slater-type atomic orbitals. Hehre WJ, Stewart RF, Pople JA (1969) Self-consistent molecular-orbital methods. Stewart RF (1969) Small Gaussian expansions of atomic orbitals.
0 kommentar(er)
