References
49
Bunker PR, Jensen P (2000) The born-oppenheimer approximation. In: Jensen P, Bunker PR (eds)
Computational molecular spectroscopy. Wiley, Chichester, pp 3–11
Cioslowski J, Mixon ST (1991) Covalent bond orders in the topological theory of atoms in molecules.
J Am Chem Soc 113:4142–4145
Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, Jørgensen P (2005) The accuracy of ab initio
molecular geometries for systems containing second-row atoms. J Chem Phys 123:184107
Cramer CJ (2004) Essential of computational chemistry. Wiley, Chichester
Császár AG (2012) Anharmonic molecular force fields. WIREs Comput Mol Sci 2:273–289
Császár AG, Allen WD (1996) The effect of 1 s correlation on De, re, and ωe of first-row diatomics.
J Chem Phys 104:2746–2748
Császár AG, Demaison J, Rudolph HD (2015) Equilibrium structures of three-, four-, five-, six-,
and seven-membered unsaturated N-containing heterocycles. J Phys Chem A 119:1731–1746
de Jong WA, Harrison RJ, Dixon DA (2001) Parallel Douglas-Kroll energy and gradients in
NWChem: estimating scalar relativistic effects using Douglas-Kroll contracted basis sets. J Chem
Phys 114:48–53
Deev A, Sommar J, Okumura M (2005) Cavity ringdown spectrum of the forbidden A 2 E” →
X 2 A 2 ’ transition of NO 3 : evidence for static Jahn-Teller distortion in the A state. J Chem Phys
122:224305
Demaison J (2007) Experimental, semi-experimental and ab initio equilibrium structures. Mol Phys
105:3109–3138
Demaison J, Császár AG (2012) Equilibrium CO bond lengths. J Mol Struct 1023:7–14
Demaison J, Boggs JE, Rudolph HD (2004) Ab initio anharmonic force field and ab initio and
experimental equilibrium structures of formyl chloride. J Mol Struct 695–696:145–153
Demaison J, Császár AG, Dehayem-Kamadjeu A (2006) The case of the weak N-X bond: ab initio,
semi-experimental, and experimental equilibrium structures of XNO (X = H, F, Cl, OH) and
FNO 2 . J Phys Chem A 110:13609–13617
Demaison J, Liévin J (2008) Equilibrium structure of the hydrogen bonded dimer H 2 O···HF. Mol
Phys 106:1249–1256
Demaison J, Vogt N, Saragi RT, Juanes M, Rudolph HD, Lesarri A (2019) The S-S bridge: a
mixed experimental-computational estimation of the equilibrium structure of diphenyl disulfide.
ChemPhysChem 20:366–373
Dolg M (2000) Effective core potentials. In: Grotendorst J (ed) modern methods and algorithms
of quantum chemistry, proceedings, second édition. John von Neumann Institute for Computing,
Jülich, NIC Series, vol 3, pp 507–540. ISBN 3-00-005834-6
Douglas M, Kroll NM (1974) Quantum electrodynamical corrections to the fine structure of helium.
Ann Phys (NY) 82:89–155
Dunning TH Jr (1989) Gaussian basis sets for use in correlated molecular calculations. I. The atoms
boron through neon and hydrogen. J Chem Phys 90:1007–1023
Dunning TH Jr, Peterson KA, Wilson AK (2001) Gaussian basis sets for use in correlated molecular
calculations. X. The atoms aluminum through argon revisited. J Chem Phys 114:9244–9253
Gauss J, Tajti A, Kállay M, Stanton JF, Szalay PG (2006) Analytic calculation of the diagonal BornOppenheimer correction within configuration-interaction and coupled-cluster theory. J Chem
Phys 125:144111
Gillespie RJ, Popelier PLA (2001) Chemical bonding and molecular theory. Oxford University
Press, New York
Grimme S (2006a) Semiempirical hybrid density functional with perturbative second-order
correlation. J Chem Phys 124:034108
Grimme S (2006b) Semiempirical GGA-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
Groenhof G (2013) Introduction to QM/MM simulations. In: Monticelli L, Salonen E (eds)
Biomolecular simulations: methods and protocols, methods in molecular biology, vol 924.
Springer, New York, pp 43–66
49
Bunker PR, Jensen P (2000) The born-oppenheimer approximation. In: Jensen P, Bunker PR (eds)
Computational molecular spectroscopy. Wiley, Chichester, pp 3–11
Cioslowski J, Mixon ST (1991) Covalent bond orders in the topological theory of atoms in molecules.
J Am Chem Soc 113:4142–4145
Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, Jørgensen P (2005) The accuracy of ab initio
molecular geometries for systems containing second-row atoms. J Chem Phys 123:184107
Cramer CJ (2004) Essential of computational chemistry. Wiley, Chichester
Császár AG (2012) Anharmonic molecular force fields. WIREs Comput Mol Sci 2:273–289
Császár AG, Allen WD (1996) The effect of 1 s correlation on De, re, and ωe of first-row diatomics.
J Chem Phys 104:2746–2748
Császár AG, Demaison J, Rudolph HD (2015) Equilibrium structures of three-, four-, five-, six-,
and seven-membered unsaturated N-containing heterocycles. J Phys Chem A 119:1731–1746
de Jong WA, Harrison RJ, Dixon DA (2001) Parallel Douglas-Kroll energy and gradients in
NWChem: estimating scalar relativistic effects using Douglas-Kroll contracted basis sets. J Chem
Phys 114:48–53
Deev A, Sommar J, Okumura M (2005) Cavity ringdown spectrum of the forbidden A 2 E” →
X 2 A 2 ’ transition of NO 3 : evidence for static Jahn-Teller distortion in the A state. J Chem Phys
122:224305
Demaison J (2007) Experimental, semi-experimental and ab initio equilibrium structures. Mol Phys
105:3109–3138
Demaison J, Császár AG (2012) Equilibrium CO bond lengths. J Mol Struct 1023:7–14
Demaison J, Boggs JE, Rudolph HD (2004) Ab initio anharmonic force field and ab initio and
experimental equilibrium structures of formyl chloride. J Mol Struct 695–696:145–153
Demaison J, Császár AG, Dehayem-Kamadjeu A (2006) The case of the weak N-X bond: ab initio,
semi-experimental, and experimental equilibrium structures of XNO (X = H, F, Cl, OH) and
FNO 2 . J Phys Chem A 110:13609–13617
Demaison J, Liévin J (2008) Equilibrium structure of the hydrogen bonded dimer H 2 O···HF. Mol
Phys 106:1249–1256
Demaison J, Vogt N, Saragi RT, Juanes M, Rudolph HD, Lesarri A (2019) The S-S bridge: a
mixed experimental-computational estimation of the equilibrium structure of diphenyl disulfide.
ChemPhysChem 20:366–373
Dolg M (2000) Effective core potentials. In: Grotendorst J (ed) modern methods and algorithms
of quantum chemistry, proceedings, second édition. John von Neumann Institute for Computing,
Jülich, NIC Series, vol 3, pp 507–540. ISBN 3-00-005834-6
Douglas M, Kroll NM (1974) Quantum electrodynamical corrections to the fine structure of helium.
Ann Phys (NY) 82:89–155
Dunning TH Jr (1989) Gaussian basis sets for use in correlated molecular calculations. I. The atoms
boron through neon and hydrogen. J Chem Phys 90:1007–1023
Dunning TH Jr, Peterson KA, Wilson AK (2001) Gaussian basis sets for use in correlated molecular
calculations. X. The atoms aluminum through argon revisited. J Chem Phys 114:9244–9253
Gauss J, Tajti A, Kállay M, Stanton JF, Szalay PG (2006) Analytic calculation of the diagonal BornOppenheimer correction within configuration-interaction and coupled-cluster theory. J Chem
Phys 125:144111
Gillespie RJ, Popelier PLA (2001) Chemical bonding and molecular theory. Oxford University
Press, New York
Grimme S (2006a) Semiempirical hybrid density functional with perturbative second-order
correlation. J Chem Phys 124:034108
Grimme S (2006b) Semiempirical GGA-type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
Groenhof G (2013) Introduction to QM/MM simulations. In: Monticelli L, Salonen E (eds)
Biomolecular simulations: methods and protocols, methods in molecular biology, vol 924.
Springer, New York, pp 43–66