34. Head-Gordon M, Pople JA, Frisch MJ (1988) MP2 energy evaluation by direct methods.
Chem Phys Letters 153:503–506
35. Pople JA, Seeger R, Krishnan R (1977) Variational configuration interaction methods and
comparison with perturbation theory. Int J Quantum Chem 12:149–163
36. Pople JA, Binkley JS, Seeger R (1976) Theoretical models incorporating electron
correlation. Int J Quantum Chem 10:1–19
37. Raghavachari K, Pople JA (1978) Approximate fourth-order perturbation theory of the
electron correlation energy. Int J Quantum Chem 14:91–100
38. Purvis GD, Bartlett RJ (1982) A full coupled-cluster singles and doubles model: the
inclusion of disconnected triples. J Chem Phys 76:1910–1919
39. van Voorhis T, Head-Gordon M (2001) Two-body coupled cluster expansions. J Chem Phys
115:5033–5041
40. Pople JA, Head-Gordon M, Raghavachari K (1987) Quadratic configuration interaction.
A general technique for determining electron correlation energies. J Chem Phys 87:5968–
35975
41. Roos BO, Taylor PR, Siegbahn PEM (1980) A complete active space SCF method
(CASSCF) using a density matrix formulated super-CI approach. Chem Phys 48:157–173
42. Olsen J (2011) The CASSCF method: a perspective and commentary. Int J Quantum Chem
111:3267–3272
43. Buenker RJ, Peyerimhoff SD (1975) Energy extrapolation in CI calculations. Theor Chim
Acta 39:217–228
44. Pople JA, Head-Gordon M, Fox DJ, Raghavachari K, Curtiss LA (1989) Gaussian-1 theory:
a general procedure for prediction of molecular energies. J Chem Phys 90:5622–5629
45. Curtiss LA, Jones C, Trucks GW, Raghavachari K, Pople JA (1990) Gaussian-1 theory of
molecular energies for second-row compounds. J Chem Phys 4:2537–2545
46. Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) Gaussian-2 theory for molecular
energies of first- and second-row compounds. J Chem Phys 94:7221–7230
47. Curtiss LA, Rachavachari K, Redfern PC, Rassolov V, Pople JA (1998) Gaussian-3 (G3)
theory for molecules containing first and second-row atoms. J Chem Phys 18:7764–7776
48. Curtiss LA, Redfern PC, Raghavachari K (2007) Gaussian-4 theory. J Chem Phys
126:084108
49. Feller D, Peterson KA, Dixon DA (2008) A survey of factors contributing to accurate
theoretical predictions of atomization energies and molecular structures. J Chem Phys
129:204105
50. Peterson KA, Feller D, Dixon DA (2012) Chemical accuracy in ab initio thermochemistry
and spectroscopy: current strategies and future challenges. Theor Chem Acc 131: 1079–5
51. Deyonker NJ, Cundari TR, Wilson AK (2006) The correlation consistent composite
approach (ccCA): an alternative to the Gaussian-n methods. J Chem Phys 124(11):114104
52. Petersson G (2002) Complete basis set models for chemical reactivity: from the helium atom
to enzyme kinetics. In: Cioslowski J (ed) Quantum-mechanical prediction of thermochemical
data, vol 22. Springer, Netherlands, pp 99–130
53. Thomas LH (1927) The calculation of atomic fields. Proc Camb Phil Soc 23:542–548
54. Fermi E (1928) Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms
und ihre Anwendung auf die Theorie des periodischen Systems der Elemente. Z Phys 48:73–79
55. Dirac PAM (1930) Note on exchange phenomena in the thomas atom. Proc Camb Phil Soc
26:376–385
56. Weizsäcker CF (1935) Zur theorie der Kernmassen. Z Phys 96:431–458
57. Teller E (1962) On the stability of molecules in Thomas-Fermi theory. Rev Mod Phys
34:627–631
58. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871
59. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev A 140:1133–1138
60. Ceperley DM, Alder BJ (1980) Ground state of the electron gas by a stochastic method. Phys
Rev Lett 45:566–569
44
A. Koleżyński
Chem Phys Letters 153:503–506
35. Pople JA, Seeger R, Krishnan R (1977) Variational configuration interaction methods and
comparison with perturbation theory. Int J Quantum Chem 12:149–163
36. Pople JA, Binkley JS, Seeger R (1976) Theoretical models incorporating electron
correlation. Int J Quantum Chem 10:1–19
37. Raghavachari K, Pople JA (1978) Approximate fourth-order perturbation theory of the
electron correlation energy. Int J Quantum Chem 14:91–100
38. Purvis GD, Bartlett RJ (1982) A full coupled-cluster singles and doubles model: the
inclusion of disconnected triples. J Chem Phys 76:1910–1919
39. van Voorhis T, Head-Gordon M (2001) Two-body coupled cluster expansions. J Chem Phys
115:5033–5041
40. Pople JA, Head-Gordon M, Raghavachari K (1987) Quadratic configuration interaction.
A general technique for determining electron correlation energies. J Chem Phys 87:5968–
35975
41. Roos BO, Taylor PR, Siegbahn PEM (1980) A complete active space SCF method
(CASSCF) using a density matrix formulated super-CI approach. Chem Phys 48:157–173
42. Olsen J (2011) The CASSCF method: a perspective and commentary. Int J Quantum Chem
111:3267–3272
43. Buenker RJ, Peyerimhoff SD (1975) Energy extrapolation in CI calculations. Theor Chim
Acta 39:217–228
44. Pople JA, Head-Gordon M, Fox DJ, Raghavachari K, Curtiss LA (1989) Gaussian-1 theory:
a general procedure for prediction of molecular energies. J Chem Phys 90:5622–5629
45. Curtiss LA, Jones C, Trucks GW, Raghavachari K, Pople JA (1990) Gaussian-1 theory of
molecular energies for second-row compounds. J Chem Phys 4:2537–2545
46. Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) Gaussian-2 theory for molecular
energies of first- and second-row compounds. J Chem Phys 94:7221–7230
47. Curtiss LA, Rachavachari K, Redfern PC, Rassolov V, Pople JA (1998) Gaussian-3 (G3)
theory for molecules containing first and second-row atoms. J Chem Phys 18:7764–7776
48. Curtiss LA, Redfern PC, Raghavachari K (2007) Gaussian-4 theory. J Chem Phys
126:084108
49. Feller D, Peterson KA, Dixon DA (2008) A survey of factors contributing to accurate
theoretical predictions of atomization energies and molecular structures. J Chem Phys
129:204105
50. Peterson KA, Feller D, Dixon DA (2012) Chemical accuracy in ab initio thermochemistry
and spectroscopy: current strategies and future challenges. Theor Chem Acc 131: 1079–5
51. Deyonker NJ, Cundari TR, Wilson AK (2006) The correlation consistent composite
approach (ccCA): an alternative to the Gaussian-n methods. J Chem Phys 124(11):114104
52. Petersson G (2002) Complete basis set models for chemical reactivity: from the helium atom
to enzyme kinetics. In: Cioslowski J (ed) Quantum-mechanical prediction of thermochemical
data, vol 22. Springer, Netherlands, pp 99–130
53. Thomas LH (1927) The calculation of atomic fields. Proc Camb Phil Soc 23:542–548
54. Fermi E (1928) Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms
und ihre Anwendung auf die Theorie des periodischen Systems der Elemente. Z Phys 48:73–79
55. Dirac PAM (1930) Note on exchange phenomena in the thomas atom. Proc Camb Phil Soc
26:376–385
56. Weizsäcker CF (1935) Zur theorie der Kernmassen. Z Phys 96:431–458
57. Teller E (1962) On the stability of molecules in Thomas-Fermi theory. Rev Mod Phys
34:627–631
58. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871
59. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev A 140:1133–1138
60. Ceperley DM, Alder BJ (1980) Ground state of the electron gas by a stochastic method. Phys
Rev Lett 45:566–569
44
A. Koleżyński