Theor Chem Acc (2015) 134:74
1 3
Acknowledgments M.K. expresses his gratitude to Professor Surján for mentoring him at the early stages of his career and for continuous support. J.C. acknowledges the fi nancial support of the János Bolyai fellowship of the Hungarian Academy of Sciences. The authors
gratefully acknowledge the computing time granted on the Hungarian
HPC Infrastructure at NIIF Institute, Hungary.
References
1. Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213
2. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys
72:650
3. Hehre WJ, Ditchfi eld R, Pople JA (1972) J Chem Phys 56:2257
4. Dill JD, Pople JA (1975) J Chem Phys 62:2921
5. Francl MM, Petro WJ, Hehre WJ, Binkley JS, Gordon MS,
DeFrees DJ, Pople JA (1982) J Chem Phys 77:3654
6. Binkley JS, Pople JA, Hehre WJ (1980) J Am Chem Soc 102:939
7. Schäfer A, Horn H, Ahlrichs R (1992) J Chem Phys 97:2571
8. Schäfer A, Huber C, Ahlrichs R (1994) J Chem Phys 100:5829
9. Weigend F, Ahlrichs R (2005) Phys Chem Chem Phys 7:3297
10. Dunning TH Jr (1989) J Chem Phys 90:1007
11. Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys
96:6796
12. Woon DE, Dunning TH Jr (1993) J Chem Phys 98:1358
13. Peterson KA, Dunning TH Jr (2002) J Chem Phys 117:10548
14. Boys SF (1950) Proc R Soc Lond Ser A 200:542
15. Davidson ER, Feller D (1986) Chem Rev 86:681
16. Dunning TH, Peterson KA, Woon DE (1998) In: Schleyer PR,
Jorgensen WL, Schaefer III HF, Schreiner PR, Thiel W (eds)
Encyclopedia of computational chemistry. Wiley, New York,
p 88
17. Jensen F (2013) Wiley Interdiscip Rev Comput Mol Sci 3:273
18. Preuss H (1965) Z Naturforsch A 20:21
19. Frost AA (1967) J Chem Phys 47:3707
20. Huber H (1979) Chem Phys Lett 62:95
21. Huber H (1980) Chem Phys Lett 70:353
22. Huber H (1980) Theor Chim Acta 55:117
23. Huber H (1981) J Mol Struct (Theochem) 76:277
24. Helgaker T, Almlöf J (1988) J Chem Phys 89:4889
25. Rothenberg S, Schaefer HF III (1971) J Chem Phys 54:2764
26. Neisius D, Verhaegen G (1979) Chem Phys Lett 66:358
27. Neisius D, Verhaegen G (1981) Chem Phys Lett 78:147
28. Martin JML, Francois JP, Gijbels R (1989) J Comput Chem
10:152
29. Bauschlicher CW Jr, Partridge H (1998) J Chem Phys 109:4707
30. Bruun J, Helgaker T, Jensen F (2004) Mol Phys 102:2559
31. Matio E, Kobus J, Styszy n ´ ski J (2006) Chem Phys 321:277
32. Browne JC, Poshusta RD (1962) J Chem Phys 36:1933
33. Katriel J (1969) Chem Phys Lett 3:624
34. Katriel J, Adam G (1970) J Chem Phys 53:302
35. Bishop DM, Leclerc JC (1972) Mol Phys 24:979
36. Cohen D, Basch H (1976) Theor Chim Acta 42:199
37. Cohen D, Basch H (1978) Theor Chim Acta 50:263
38. Szalay Z, Surján PR (2008) J Math Chem 43:227
39. Preuss VH (1956) Z Naturforsch 11:823
40. Tasi G, Császár AG (2007) Chem Phys Lett 438:139
41. Nelder JA, Mead R (1965) Comput J 7:308
42. Kállay M, Rolik Z, Csontos J, Ladjánszki I, Szegedy L, Ladóczki B, Samu G MRCC, a quantum chemical program suite
43. Helgaker T, Gauss J, Jørgensen P, Olsen J (1997) J Chem Phys
106:6430
44. Huber KP, Herzberg G (1979) Molecular spectra and molecular
structure. IV. Constants of diatomic molecules. Van Nostrand
Reinhold, New York
45. Iijima T, Jimbo H, Taguchi M (1986) J Mol Struct 144:381
46. Lees RM, Baker JG (1968) J Phys Chem 48:5299
47. Harmony MD, Laurie VW, Kuczkowski RL, Schwendeman RH,
Ramsay DA, Lovas FJ, Lafferty WJ, Maki AG (1979) J Phys
Chem Ref Data 8:619
48. Gurvich LV, Veyts IV, Alock CB (1992) Thermodynamic properties of individual substances, 4th edn. Hemisphere, New York
49. Becke AD (1993) J Chem Phys 98:5648
50. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
51. Zhao Y, Truhlar DG (2006) Theor Chem Acc 120:215
52. Dunning TH Jr (1970) J Chem Phys 53:2829
53. Frisch 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 JA Jr, Peralta JE, Ogliaro
F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Keith T, 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
(2010) Gaussian 09, revision B.01. Gaussian, Wallingford
54. Becke AD (1988) J Chem Phys 88:2547
55. Takatsuka A, Ten-no S, Hackbusch W (2008) J Chem Phys
129:044112
56. Rolik Z, Szegedy L, Ladjánszki I, Ladóczki B, Kállay M (2013)
J Chem Phys 139:094105
217
Reprinted from the journal
1 3
Acknowledgments M.K. expresses his gratitude to Professor Surján for mentoring him at the early stages of his career and for continuous support. J.C. acknowledges the fi nancial support of the János Bolyai fellowship of the Hungarian Academy of Sciences. The authors
gratefully acknowledge the computing time granted on the Hungarian
HPC Infrastructure at NIIF Institute, Hungary.
References
1. Hariharan PC, Pople JA (1973) Theor Chim Acta 28:213
2. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys
72:650
3. Hehre WJ, Ditchfi eld R, Pople JA (1972) J Chem Phys 56:2257
4. Dill JD, Pople JA (1975) J Chem Phys 62:2921
5. Francl MM, Petro WJ, Hehre WJ, Binkley JS, Gordon MS,
DeFrees DJ, Pople JA (1982) J Chem Phys 77:3654
6. Binkley JS, Pople JA, Hehre WJ (1980) J Am Chem Soc 102:939
7. Schäfer A, Horn H, Ahlrichs R (1992) J Chem Phys 97:2571
8. Schäfer A, Huber C, Ahlrichs R (1994) J Chem Phys 100:5829
9. Weigend F, Ahlrichs R (2005) Phys Chem Chem Phys 7:3297
10. Dunning TH Jr (1989) J Chem Phys 90:1007
11. Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys
96:6796
12. Woon DE, Dunning TH Jr (1993) J Chem Phys 98:1358
13. Peterson KA, Dunning TH Jr (2002) J Chem Phys 117:10548
14. Boys SF (1950) Proc R Soc Lond Ser A 200:542
15. Davidson ER, Feller D (1986) Chem Rev 86:681
16. Dunning TH, Peterson KA, Woon DE (1998) In: Schleyer PR,
Jorgensen WL, Schaefer III HF, Schreiner PR, Thiel W (eds)
Encyclopedia of computational chemistry. Wiley, New York,
p 88
17. Jensen F (2013) Wiley Interdiscip Rev Comput Mol Sci 3:273
18. Preuss H (1965) Z Naturforsch A 20:21
19. Frost AA (1967) J Chem Phys 47:3707
20. Huber H (1979) Chem Phys Lett 62:95
21. Huber H (1980) Chem Phys Lett 70:353
22. Huber H (1980) Theor Chim Acta 55:117
23. Huber H (1981) J Mol Struct (Theochem) 76:277
24. Helgaker T, Almlöf J (1988) J Chem Phys 89:4889
25. Rothenberg S, Schaefer HF III (1971) J Chem Phys 54:2764
26. Neisius D, Verhaegen G (1979) Chem Phys Lett 66:358
27. Neisius D, Verhaegen G (1981) Chem Phys Lett 78:147
28. Martin JML, Francois JP, Gijbels R (1989) J Comput Chem
10:152
29. Bauschlicher CW Jr, Partridge H (1998) J Chem Phys 109:4707
30. Bruun J, Helgaker T, Jensen F (2004) Mol Phys 102:2559
31. Matio E, Kobus J, Styszy n ´ ski J (2006) Chem Phys 321:277
32. Browne JC, Poshusta RD (1962) J Chem Phys 36:1933
33. Katriel J (1969) Chem Phys Lett 3:624
34. Katriel J, Adam G (1970) J Chem Phys 53:302
35. Bishop DM, Leclerc JC (1972) Mol Phys 24:979
36. Cohen D, Basch H (1976) Theor Chim Acta 42:199
37. Cohen D, Basch H (1978) Theor Chim Acta 50:263
38. Szalay Z, Surján PR (2008) J Math Chem 43:227
39. Preuss VH (1956) Z Naturforsch 11:823
40. Tasi G, Császár AG (2007) Chem Phys Lett 438:139
41. Nelder JA, Mead R (1965) Comput J 7:308
42. Kállay M, Rolik Z, Csontos J, Ladjánszki I, Szegedy L, Ladóczki B, Samu G MRCC, a quantum chemical program suite
43. Helgaker T, Gauss J, Jørgensen P, Olsen J (1997) J Chem Phys
106:6430
44. Huber KP, Herzberg G (1979) Molecular spectra and molecular
structure. IV. Constants of diatomic molecules. Van Nostrand
Reinhold, New York
45. Iijima T, Jimbo H, Taguchi M (1986) J Mol Struct 144:381
46. Lees RM, Baker JG (1968) J Phys Chem 48:5299
47. Harmony MD, Laurie VW, Kuczkowski RL, Schwendeman RH,
Ramsay DA, Lovas FJ, Lafferty WJ, Maki AG (1979) J Phys
Chem Ref Data 8:619
48. Gurvich LV, Veyts IV, Alock CB (1992) Thermodynamic properties of individual substances, 4th edn. Hemisphere, New York
49. Becke AD (1993) J Chem Phys 98:5648
50. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
51. Zhao Y, Truhlar DG (2006) Theor Chem Acc 120:215
52. Dunning TH Jr (1970) J Chem Phys 53:2829
53. Frisch 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 JA Jr, Peralta JE, Ogliaro
F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN,
Keith T, 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
(2010) Gaussian 09, revision B.01. Gaussian, Wallingford
54. Becke AD (1988) J Chem Phys 88:2547
55. Takatsuka A, Ten-no S, Hackbusch W (2008) J Chem Phys
129:044112
56. Rolik Z, Szegedy L, Ladjánszki I, Ladóczki B, Kállay M (2013)
J Chem Phys 139:094105
217
Reprinted from the journal