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Extrapolation of Atomic Natural Orbitals of basis set to complete basis set limit


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Berka K, Laskowski R, Riley KE, Hobza P, Vondrašek J (2009) J. Chem. Theory Comput. 5: 982-992.10.1021/ct800508v26609607Search in Google Scholar

Boys SF, Bernardi F (1970) Mol. Phys. 19: 553.Search in Google Scholar

Douglas M, Kroll NM (1974) Ann. Phys. 82: 89.Search in Google Scholar

Granatier J, Dubecky M, Lazar P, Otyepka M, Hobza P (2013) J. Chem. Theory Comput. 9: 1461-1468.10.1021/ct400016c26587608Search in Google Scholar

Granatier J, Lazar P, Otyepka M, Hobza P (2011) Chem. Theory Comput. 7: 3743-3755.10.1021/ct200625h321052422076121Search in Google Scholar

Granatier J, Urban M, Sadlej AJ (2010) Chem. Phys. Lett. 484: 154-159.Search in Google Scholar

Halkier A, Helgaker T, Jorgensen P, Klopper W, Koch H, Olson J, Wilson AK (1998) Chem. Phys. Lett. 286: 243.Search in Google Scholar

Hess BA, Chandra P (1987) Phys. Scr. 36: 412.Search in Google Scholar

Jurečka P, Hobza P (2002) Chem. Phys. Lett. 365: 89-94.Search in Google Scholar

Jurečka P, Šponer J, Černy J, Hobza P (2006) Phys. Chem. Chem. Phys. 8: 1985-1993.Search in Google Scholar

Karlstrom G, Lindh R, Malmqvist PA, Roos BO, Ryde U, Veryazov V, Widmark PO, Cossi M, Schimmelpfennig B, Neogrády P, Seijo L (2003) Comput. Mater. Sci. 28: 222.Search in Google Scholar

Martin JML (1996) Chem. Phys. Lett. 259: 669.Search in Google Scholar

Martin JML, Taylor PR (1997) J. Chem. Phys. 105: 8620.Search in Google Scholar

Martin JML (1998) Am. Chem. Soc. Symp. Ser. 677: 212.Search in Google Scholar

Moller C, Plesset MS (1934) Phys. Rev. 46: 0618.Search in Google Scholar

Peterson KA (2015) J. Chem. Phys. 142: 074105. Search in Google Scholar

Pitoňak M, Heselmann AJ (2010) Chem. Theory Comput. 6: 168.Search in Google Scholar

Pitoňak M, Janowski T, Neogrady P, Pulay P, Hobza P (2009) J. Chem. Theory Comput. 5: 1761.Search in Google Scholar

Pitoňak M, Riley KE, Neogrady P, Hobza P (2008) Chem. Phys. Chem. 9: 1636.Search in Google Scholar

Raghavachari K, Trucks G, Pople J, Head-Gordon M (1989) Chem Phys. Lett. 157: 479.Search in Google Scholar

Riley KE, Merz KM (2006) J. Phys. Chem. B 110 (32): 15650-15653.Search in Google Scholar

Riley KE, Pitoňak M, Jurečka P, Hobza P (2010). Chem. Rev. 110: 5023.Search in Google Scholar

Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO (2004) J. Phys. Chem. A 108: 2851.Search in Google Scholar

Roos BO, Lindh R, Malmqvist PA, Veryazov V, Widmark PO (2005) J. Phys. Chem. A 109: 6575.Search in Google Scholar

Řezač J, Hobza P (2013) J. Chem. Theory Comput. 8: 2151-2155.Search in Google Scholar

Řezač J, Riley KE, Hobza P (2011) J. Chem. Theory Comput. 7: 2427-2438.Search in Google Scholar

Řezač J, Riley KE, Hobza P (2012) J. Chem. Theory Comput. 8: 4285-4292.Search in Google Scholar

Truhlar DG (1998) Chem. Phys. Lett. 294: 45-48.Search in Google Scholar

Vondrašek J, Bendova L, Klusak V, Hobza P (2005) J. Am. Chem. Soc. 127: 2615-2619.Search in Google Scholar

Vondrašek J, Kubař T, Jenney FE, Adams MWW, Kožišek M, Černy J, Sklenař V, Hobza P (2007) Chem.-Eur. J. 13: 9022-9027.Search in Google Scholar

eISSN:
1337-978X
Sprache:
Englisch
Zeitrahmen der Veröffentlichung:
2 Hefte pro Jahr
Fachgebiete der Zeitschrift:
Chemie, andere