Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]

Theoretical Chemistry Accounts

Volumn 115, Issue 4, 2006, Pages 330-333

  Karton, Amir ^a   Martin, Jan M L ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

Basis set convergence; Correlation consistent basis sets; Extrapolation formulas; Hartree Fock limit

Indexed keywords

EID: 33645706472     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0028-6     Document Type: Article

References (21)

1. Jensen F (2005) Theor Chem Acc 113:267; DOI: 10.1007/s00214-005-0635-2.
2. To the best of our knowledge, exp(-a√N) type convergence behavior of the SCF energy was first noted in Klopper W, Kutzelnigg W (1986) J Mol Struct (Theochem) 135:339; DOI: 10.1016/0166-1280(86)80068-9
3. Jensen F (2005) Theor Chem Acc 113:187; DOI: 10.1007/s00214-004-0618-8
4. Jensen F (2001) J Chem Phys 115:9113; DOI: 10.1063/1.1413524
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9. Dunning TH (1989) J Chem Phys 90:1007; DOI: 10.1063/1.456153
10. Dunning TH, Peterson KA, Wilson AK (2001) J Chem Phys 114:9244; DOI: 10.1063/1.1367373
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12. Parthiban S, Martin JML J Chem Phys 114:6014 (2001); DOI: 10.1063/1.1356014
13. Boese AD, Oren N, Atasoylu O, Martin JML, Kallay M, Gauss J (2004) J Chem Phys 120:4129; DOI: 10.1063/1.1638736
14. Tajti A, Szalay PG, Csaszar AG, Kallay M, Gauss J, Valeev EF, Flowers BA, Vazquez J, Stanton JF (2004) J Chem Phys 121:11599; DOI 10.1063/1.1811608
15. MOLPRO is a package of ab initio programs written by Werner H-J, Knowles PJ, Schütz M, Lindh R, Celani P, Korona T, Rauhut G, Manby FR, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Hampel C, Hetzer G, Lloyd AW, McNicholas SJ, Meyer W, Mura ME, Nicklaß A, Palmieri P, Pitzer R, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T
16. Martin JML (1998) J Chem Phys 108:2791; DOI: 10.1063/ 1.475670
17. Feller D, Peterson KA (1999) J Chem Phys 110:8384 (1999); DOI: 10.1063/1.478747
18. Feller D, Sordo JA (2000) J Chem Phys 113:485; DOI: 10.1063/1.481827
19. Valeev EF, Allen WD, Hernandez R, Sherrill CD, Schaefer HF (2003) J Chem Phys 118:8594; DOI: 10.1063/1.1566744
20. Schwenke DW (2005) J Chem Phys 122:014107; DOI: 10.1063/1.1824880
21. Kobus J, Laaksonen L, Sundholm D (1996) Comput Phys Commun 98:348; program website http://scarecrow.1g.fi/num2d.html. The same program parameters as were shown by Jensen [2] to result in convergence to better than 1 microhartree were used in each case