48
2 Computational Methods
Fig. 2.2 Plot of the
Lennard-Jones potential
E LJ /ε as a function of r/r m
References
Allen WD, Császár AG (2011) Quantum theory of equilibrium molecular structures. In: Demaison
J, Boggs JE, Császár AG (eds) Equilibrium molecular structures. CRC Press, Boca Raton, pp
1–28
Almlöf J, Taylor PR (1987) General contraction of Gaussian basis sets. I. Atomic natural orbitals
for first- and second-row atoms. J Chem Phys 86:4070–4077
Almlöf J, Taylor PR (1990) General contraction of Gaussian basis sets. II. Atomic natural orbitals
and the calculation of atomic and molecular properties. J Chem Phys 92:551–560
Angeli I, Marinova KP (2013) Table of experimental nuclear ground state charge radii: an update.
At Data Nucl Data Tables 99:69–95
Authier N, Bagland N, Le Floch A (1993) The 1992 evaluation of mass-independent Dunham
parameters for the ground state of CO. J Mol Spectrosc 160:590–592
Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, New York
Bak KL, Gauss J, Jørgensen P, Olsen J, Helgaker T, Stanton JF (2001) The accurate determination
of molecular equilibrium structures. J Chem Phys 114:6548–6556
Bartlett RJ, Stanton JF (1994) Applications of post-Hartree-Fock methods: a tutorial. In: Lipkowitz
KB, Boyd DB (eds) Rev Comp Chem, vol V. VCH, New York, pp 65–117
Bauschlicher CW, Ricca A, Partridge H (1997) Chemistry by density functional theory. In: Chong
DP (ed) Recent advances in density functional methods. World Scientific, Singapore, pp 165–227
Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem
Phys 98:5648–5652
Bomble YJ, Stanton JF, Kállay M, Gauss J (2005) Coupled-cluster methods including noniterative
corrections for quadruple excitations. J Chem Phys 123:054101
Breidung J, Thiel W (2019) Equilibrium structures of pyrazine, s-triazine, and s-tetrazine. J Phys
Chem C 123:7940–7951
Brunk E, Rothlisberger U (2015) Mixed quantum mechanical/molecular mechanical molecular
dynamics simulations of biological systems in ground and electronically excited states. Chem
Rev 115:6217–6263
Buckingham AD (1993) Intermolecular forces. In: Buckingham AD, Legon AC, Roberts SM (eds)
Principles of molecular recognition. Springer Science & Business Media, pp 1–16
Bunker PR, Jensen P (1998) Molecular symmetry and spectroscopy. NRC Research Press, Ottawa
2 Computational Methods
Fig. 2.2 Plot of the
Lennard-Jones potential
E LJ /ε as a function of r/r m
References
Allen WD, Császár AG (2011) Quantum theory of equilibrium molecular structures. In: Demaison
J, Boggs JE, Császár AG (eds) Equilibrium molecular structures. CRC Press, Boca Raton, pp
1–28
Almlöf J, Taylor PR (1987) General contraction of Gaussian basis sets. I. Atomic natural orbitals
for first- and second-row atoms. J Chem Phys 86:4070–4077
Almlöf J, Taylor PR (1990) General contraction of Gaussian basis sets. II. Atomic natural orbitals
and the calculation of atomic and molecular properties. J Chem Phys 92:551–560
Angeli I, Marinova KP (2013) Table of experimental nuclear ground state charge radii: an update.
At Data Nucl Data Tables 99:69–95
Authier N, Bagland N, Le Floch A (1993) The 1992 evaluation of mass-independent Dunham
parameters for the ground state of CO. J Mol Spectrosc 160:590–592
Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, New York
Bak KL, Gauss J, Jørgensen P, Olsen J, Helgaker T, Stanton JF (2001) The accurate determination
of molecular equilibrium structures. J Chem Phys 114:6548–6556
Bartlett RJ, Stanton JF (1994) Applications of post-Hartree-Fock methods: a tutorial. In: Lipkowitz
KB, Boyd DB (eds) Rev Comp Chem, vol V. VCH, New York, pp 65–117
Bauschlicher CW, Ricca A, Partridge H (1997) Chemistry by density functional theory. In: Chong
DP (ed) Recent advances in density functional methods. World Scientific, Singapore, pp 165–227
Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem
Phys 98:5648–5652
Bomble YJ, Stanton JF, Kállay M, Gauss J (2005) Coupled-cluster methods including noniterative
corrections for quadruple excitations. J Chem Phys 123:054101
Breidung J, Thiel W (2019) Equilibrium structures of pyrazine, s-triazine, and s-tetrazine. J Phys
Chem C 123:7940–7951
Brunk E, Rothlisberger U (2015) Mixed quantum mechanical/molecular mechanical molecular
dynamics simulations of biological systems in ground and electronically excited states. Chem
Rev 115:6217–6263
Buckingham AD (1993) Intermolecular forces. In: Buckingham AD, Legon AC, Roberts SM (eds)
Principles of molecular recognition. Springer Science & Business Media, pp 1–16
Bunker PR, Jensen P (1998) Molecular symmetry and spectroscopy. NRC Research Press, Ottawa