50
2 Computational Methods
Halkier A, Jørgensen P, Gauss J, Helgaker T (1997) CCSDT calculations of molecular equilibrium
geometries. Chem Phys Lett 274:235–241
Handy NC, Lee AM (1996) The adiabatic approximation. Chem Phys Lett 252:425–430
Heckert M, Kállay M, Gauss J (2005) Molecular equilibrium geometries based on coupled-cluster
calculations including quadruple excitations. Mol Phys 103:2109–2115
Helgaker T, Gauss J, Jørgensen P, Olsen J (1997) The prediction of molecular equilibrium structures
by the standard electronic wave functions. J Chem Phys 106:6430–6440
Helgaker T, Jørgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, Chichester
Helgaker T, Ruden TA, Jørgensen P, Olsen J, Klopper W (2004) A priori calculations of molecular
properties to chemical accuracy. J Phys Org Chem 17:913–933
Hess BA (1986) Relativistic electronic-structure calculations employing a two-component no-pair
formalism with external-field projection operators. Phys Rev A 33:3742–3748
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871
Juanes M, Vogt N, Demaison J, Léon I, Lesarri A, Rudolph HD (2017) Axial–equatorial isomerism
and semiexperimental equilibrium structures of fluorocyclohexane. Phys Chem Chem Phys
19:29162–29169
Kállay M, Gauss J (2005) Approximate treatment of higher excitations in coupled-cluster theory. J
Chem Phys 123:214105
Kendall RA, Dunning TH Jr, Harrison RJ (1992) Electron affinities of the first-row atoms revisited.
Systematic basis sets and wave functions. J. Chem. Phys 96:6796–6806
Klopper W, Manby FR, Ten-No S, Valeev EF (2006) R12 methods in explicitly correlated molecular
electronic structure theory. Int Rev Phys Chem 25:427–468
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects.
Phys Rev A 140:1133–1138
Lee CT, Yang WT, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37:785–789
Lee TJ, Scuseria GE (1995) Achieving chemical accuracy with coupled-cluster theory. In: Langhoff
SR (ed) Quantum mechanical electronic structure calculations with chemical accuracy. Kluwer,
Dordrecht, pp 47–108
Lee TJ, Taylor PR (1989) A diagnostic for determining the quality of single reference electron
correlation methods. Int J Quantum Chem Symp 23:199–207
Lennard-Jones JE (1924) On the determination of molecular fields.—II. From the equation of state
of a gas. Proc R Soc Lond A 106:463–477
Liévin J, Demaison J, Herman M, Fayt A, Puzzarini C (2011) Comparison of the experimental,
semi-experimental and ab initio equilibrium structures of acetylene: influence of relativisitic
effects and of the diagonal born-oppenheimer corrections. J Chem Phys 134:064119
Martin JML (1995) On the effect of core correlation on the geometry and harmonic frequencies of
small polyatomic molecules. Chem Phys Lett 242:343–350
Martin JML, Sundermann A (2001) Correlation consistent valence basis sets for use with the
Stuttgart–Dresden–Bonn relativistic effective core potentials: the atoms Ga–Kr and In–Xe. J
Chem Phys 114:3408–3420
Maslen EN, Spackman MA (1985) Atomic charges and électron density partitioning. Aust J Phys
38:273–287
Meister J, Schwarz WHE (1994) Principal components of ionicity. J Phys Chem 98:8245–8252
Møller C, Plesset MS (1934) Note on an approximation treatment for many-electron systems. Phys
Rev 46:618–622
Penocchio E, Piccardo M, Barone V (2015) Semiexperimental equilibrium structures for building
blocks of organic and biological molecules: the B2PLYP route. J Chem Theory Comput 11:4689–
4707
Peterson KA (2003) Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements. J Chem Phys 119:11099–11112
2 Computational Methods
Halkier A, Jørgensen P, Gauss J, Helgaker T (1997) CCSDT calculations of molecular equilibrium
geometries. Chem Phys Lett 274:235–241
Handy NC, Lee AM (1996) The adiabatic approximation. Chem Phys Lett 252:425–430
Heckert M, Kállay M, Gauss J (2005) Molecular equilibrium geometries based on coupled-cluster
calculations including quadruple excitations. Mol Phys 103:2109–2115
Helgaker T, Gauss J, Jørgensen P, Olsen J (1997) The prediction of molecular equilibrium structures
by the standard electronic wave functions. J Chem Phys 106:6430–6440
Helgaker T, Jørgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, Chichester
Helgaker T, Ruden TA, Jørgensen P, Olsen J, Klopper W (2004) A priori calculations of molecular
properties to chemical accuracy. J Phys Org Chem 17:913–933
Hess BA (1986) Relativistic electronic-structure calculations employing a two-component no-pair
formalism with external-field projection operators. Phys Rev A 33:3742–3748
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871
Juanes M, Vogt N, Demaison J, Léon I, Lesarri A, Rudolph HD (2017) Axial–equatorial isomerism
and semiexperimental equilibrium structures of fluorocyclohexane. Phys Chem Chem Phys
19:29162–29169
Kállay M, Gauss J (2005) Approximate treatment of higher excitations in coupled-cluster theory. J
Chem Phys 123:214105
Kendall RA, Dunning TH Jr, Harrison RJ (1992) Electron affinities of the first-row atoms revisited.
Systematic basis sets and wave functions. J. Chem. Phys 96:6796–6806
Klopper W, Manby FR, Ten-No S, Valeev EF (2006) R12 methods in explicitly correlated molecular
electronic structure theory. Int Rev Phys Chem 25:427–468
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects.
Phys Rev A 140:1133–1138
Lee CT, Yang WT, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula
into a functional of the electron density. Phys Rev B 37:785–789
Lee TJ, Scuseria GE (1995) Achieving chemical accuracy with coupled-cluster theory. In: Langhoff
SR (ed) Quantum mechanical electronic structure calculations with chemical accuracy. Kluwer,
Dordrecht, pp 47–108
Lee TJ, Taylor PR (1989) A diagnostic for determining the quality of single reference electron
correlation methods. Int J Quantum Chem Symp 23:199–207
Lennard-Jones JE (1924) On the determination of molecular fields.—II. From the equation of state
of a gas. Proc R Soc Lond A 106:463–477
Liévin J, Demaison J, Herman M, Fayt A, Puzzarini C (2011) Comparison of the experimental,
semi-experimental and ab initio equilibrium structures of acetylene: influence of relativisitic
effects and of the diagonal born-oppenheimer corrections. J Chem Phys 134:064119
Martin JML (1995) On the effect of core correlation on the geometry and harmonic frequencies of
small polyatomic molecules. Chem Phys Lett 242:343–350
Martin JML, Sundermann A (2001) Correlation consistent valence basis sets for use with the
Stuttgart–Dresden–Bonn relativistic effective core potentials: the atoms Ga–Kr and In–Xe. J
Chem Phys 114:3408–3420
Maslen EN, Spackman MA (1985) Atomic charges and électron density partitioning. Aust J Phys
38:273–287
Meister J, Schwarz WHE (1994) Principal components of ionicity. J Phys Chem 98:8245–8252
Møller C, Plesset MS (1934) Note on an approximation treatment for many-electron systems. Phys
Rev 46:618–622
Penocchio E, Piccardo M, Barone V (2015) Semiexperimental equilibrium structures for building
blocks of organic and biological molecules: the B2PLYP route. J Chem Theory Comput 11:4689–
4707
Peterson KA (2003) Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements. J Chem Phys 119:11099–11112