References
61
References
1. Schrödinger E (1926) An undulatory theory of the mechanics of atoms and molecules. Phys
Rev 28(6):1049–1070
2. Atkins P, Friedman R (2005) Molecular quantum mechanics, 4th edn. Oxford University Press,
New York
3. Born M, Oppenheimer R (1927) Zur quantentheorie der molekeln. Ann Phys 389(20):457–484
4. Slater JC (1929) The theory of complex spectra. Phys Rev 34(10):1293
5. Jensen F (2007) Introduction to computatinoal chemistry, 2nd edn. Chichester, UK, Wiley
6. Dawes R, Ndengué SA (2016) Single- and multireference electronic structure calculations for
constructing potential energy surfaces. Int Rev Phys Chem 35(3):441–478
7. Bartlett RJ (2002) To multireference or not to multireference: that is the question? Int J Mol
Sci 3(6):579–603
8. Namboori K, Ramachandran KI, Deepa G (2008) Computational chemistry and molecular
modeling. Springer, Berling Heidelberg
9. Werner HJ, Knowles PJ (2015) Molpro: getting started with molpro V 2015.1
10. Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M (2012) Molpro: a general-purpose
quantum chemistry program package. Wiley Interdiscip Rev Comput Mol Sci 2(2):242–253
11. Burke K (2012) Perspective on density functional theory. J Chem Phys 136(15):150901
12. Baseden KA, Tye JW (2014) Introduction to density functional theory: calculations by hand
on the helium atom. J Chem Educ 91(12):2116–2123
13. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136(3B):864
14. Koch W, Holthausen MC (2001) A chemist’s guide to density functional theory, 2nd edn.
Wiley-VCH, Weinheim
15. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects.
Phys Rev 140(4A):1133–1138
16. Perdew JP (2001) Jacob’s ladder of density functional approximations for the exchangecorrelation energy. AIP Conf Proc 2001(577):1–20
17. Peverati R, Truhlar DG (2014) Quest for a universal density functional: the accuracy of density
functionals across a broad spectrum of databases in chemistry and physics. Phil Trans R Soc
A 372:20120476
18. Thomas LH (1927) The calculation of atomic fields. Math Proc Cambridge Philos Soc 23:542–
548
19. 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 A Hadron Nucl
48:73–79
20. Becke AD (1993) Density-functional thermochemistry III the role of exact exchange. J Chem
Phys 98(7):5648–5652
21. Langreth DC, Mehl MJ (1983) Beyond the local-density approximation in calculations of
ground-state electronic properties. Phys Rev B 28(4):1809–1834
22. Perdew JP (1985) Accurate density functional for the energy: real-space cutoff of the gradient
expansion for the exchange hole. Phys Rev Lett 55(16):1665–1668
23. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77(18):3865–3868
24. Burke K, Perdew JP, Wang Y (1998) Derivation of a generalized gradient approximation: the
pw91 density functional. In: Dobson JF, Vignale G, Das MP (eds) Electronic density functional
theory. Springer, Boston, pp 81–111
25. Perdew J, Chevary J, Vosko S, Jackson K, Pederson M, Singh D, Fiolhais C (1992) Atoms
molecules, solids, and surfaces: applications of the generalized gradient approximation for
exchange and correlation. Phys Rev B 46(11):6671–6687
26. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys Rev A 38(6):3098–3100
27. Lee C, Yang W, Parr RG (1988) Development of the colle-salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37(2):785–789
61
References
1. Schrödinger E (1926) An undulatory theory of the mechanics of atoms and molecules. Phys
Rev 28(6):1049–1070
2. Atkins P, Friedman R (2005) Molecular quantum mechanics, 4th edn. Oxford University Press,
New York
3. Born M, Oppenheimer R (1927) Zur quantentheorie der molekeln. Ann Phys 389(20):457–484
4. Slater JC (1929) The theory of complex spectra. Phys Rev 34(10):1293
5. Jensen F (2007) Introduction to computatinoal chemistry, 2nd edn. Chichester, UK, Wiley
6. Dawes R, Ndengué SA (2016) Single- and multireference electronic structure calculations for
constructing potential energy surfaces. Int Rev Phys Chem 35(3):441–478
7. Bartlett RJ (2002) To multireference or not to multireference: that is the question? Int J Mol
Sci 3(6):579–603
8. Namboori K, Ramachandran KI, Deepa G (2008) Computational chemistry and molecular
modeling. Springer, Berling Heidelberg
9. Werner HJ, Knowles PJ (2015) Molpro: getting started with molpro V 2015.1
10. Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M (2012) Molpro: a general-purpose
quantum chemistry program package. Wiley Interdiscip Rev Comput Mol Sci 2(2):242–253
11. Burke K (2012) Perspective on density functional theory. J Chem Phys 136(15):150901
12. Baseden KA, Tye JW (2014) Introduction to density functional theory: calculations by hand
on the helium atom. J Chem Educ 91(12):2116–2123
13. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136(3B):864
14. Koch W, Holthausen MC (2001) A chemist’s guide to density functional theory, 2nd edn.
Wiley-VCH, Weinheim
15. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects.
Phys Rev 140(4A):1133–1138
16. Perdew JP (2001) Jacob’s ladder of density functional approximations for the exchangecorrelation energy. AIP Conf Proc 2001(577):1–20
17. Peverati R, Truhlar DG (2014) Quest for a universal density functional: the accuracy of density
functionals across a broad spectrum of databases in chemistry and physics. Phil Trans R Soc
A 372:20120476
18. Thomas LH (1927) The calculation of atomic fields. Math Proc Cambridge Philos Soc 23:542–
548
19. 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 A Hadron Nucl
48:73–79
20. Becke AD (1993) Density-functional thermochemistry III the role of exact exchange. J Chem
Phys 98(7):5648–5652
21. Langreth DC, Mehl MJ (1983) Beyond the local-density approximation in calculations of
ground-state electronic properties. Phys Rev B 28(4):1809–1834
22. Perdew JP (1985) Accurate density functional for the energy: real-space cutoff of the gradient
expansion for the exchange hole. Phys Rev Lett 55(16):1665–1668
23. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77(18):3865–3868
24. Burke K, Perdew JP, Wang Y (1998) Derivation of a generalized gradient approximation: the
pw91 density functional. In: Dobson JF, Vignale G, Das MP (eds) Electronic density functional
theory. Springer, Boston, pp 81–111
25. Perdew J, Chevary J, Vosko S, Jackson K, Pederson M, Singh D, Fiolhais C (1992) Atoms
molecules, solids, and surfaces: applications of the generalized gradient approximation for
exchange and correlation. Phys Rev B 46(11):6671–6687
26. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic
behavior. Phys Rev A 38(6):3098–3100
27. Lee C, Yang W, Parr RG (1988) Development of the colle-salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37(2):785–789