References
51
Peterson KA, Dunning TH Jr (2002) Accurate correlation consistent basis sets for molecular corevalence correlation effects: the second row atoms Al-Ar, and the first row atoms B–Ne revisited.
J Chem Phys 117:10548–10560
Piccardo M, Penocchio E, Puzzarini C, Biczysko M, Barone V (2015) Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation
and application to semirigid organic molecules. J Phys Chem A 119:2058–2082
Pritchard BP, Altarawy D, Didier B, Gibson TD, Windus TL (2019) A new basis set exchange: an
open, up-to-date resource for the molecular sciences community. J Chem Inf Model 59:4814–4820
Purvis GD III, Bartlett RJ (1982) A full coupled-cluster singles and doubles model: the inclusion
of disconnected triples. J Chem Phys 76:1910–1918
Puzzarini C (2009) Extrapolation to the complete basis set limit of structural parameters: comparison
of different approaches. J Phys Chem A 113:14530–14535
Puzzarini C, Barone V (2009) Benchmark calculations for molecules in the gas phase: state-of-theart coupled-cluster computations. Int J Quan Chem 110:637–655
Puzzarini C, Heckert M, Gauss J (2008) The accuracy of rotational constants predicted by highlevel quantum-chemical calculations. I. Molecules containing first-row atoms. J Chem Phys
128:194108
Pyykkö P (1988) Relativistic effects in structural chemistry. Chem Rev 88:563–594
Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) A fifth-order perturbation
comparison of electron correlation theories. Chem Phys Lett 157:479–483
Roothaan CCJ (1951) New developments in molecular orbital theory. Rev Mod Phys 23:69–89
Ruden TA, Helgaker T, Jørgensen P, Olsen J (2004) Coupled-cluster connected quadruples and
quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of
HF, N 2 , F 2 , and CO. J Chem Phys 121:5874–5884
Rutherford E (1911) The scattering of α and β particles by matter and the structure of the atom.
Philosophical Magazine. Series 6. 21 (125):669–688
Schleyer PR (ed) (1998) The encyclopedia of computational chemistry. Wiley, Cichester
Senn HM, Thiel W (2009) QM/MM methods for biomolecular systems. Angew Chem Int Ed
48:1198–1229
Spackman PR, Jayatilaka D, Karton A (2016) Basis set convergence of CCSD(T) equilibrium
geometries using a large and diverse set of molecular structures. J Chem Phys 145:104101
Steward JJP (2013) Optimization of parameters for semiempirical methods VI: more modifications
to the NDDO approximations and re-optimization of parameters. J Mol Model 19:1–32
Tamassia F, Cané E, Fusina L, Di Lonardo G (2016) The experimental equilibrium structure of
acetylene. Phys Chem Chem Phys 18:1937–1944
Tao FM (1993) The use of midbond functions for ab initio calculations of the asymmetric potentials
of He–Ne and He–Ar. J Chem Phys 98:3049–3059
Teffo J-L, Ogilvie JF (1993) Born-oppenheimer effects and vibration-rotational spectra of linear
molecules. Mol Phys 80:1507–1524
Vogt N, Demaison J, Rudolph HD, Perrin A (2015) Interplay of experiment and theory: high
resolution infrared spectrum and accurate equilibrium structure of BF 2 OH. Phys Chem Chem
Phys 17:30440–30449
Warshel A, Levitt M (1976) Theoretical studies of enzymic reactions: dielectric, electrostatic and
steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol 103:227–249
Werner H-J, Knowles PJ, Lindh R, Manby FR, Schütz M, Celani P, Korona T, Mitrushenkov A,
Rauhut G, Adler TB, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn
AJ, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd AW, Mata
RA, May AJ, McNicholas SJ, Meyer W, Mura ME, Nicklass A, Palmieri P, Pflüger K, Pitzer R,
Reiher M, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Wang M, Wolf (2009)
MOLPRO, a package of Ab Initio Programs, version 2009.1
Werner H-J, Adler TB, Knizia G, Manby FR (2010) Efficient explicitly correlated coupled-cluster
approximations. In: ˇ
Cársky P, Paldus J, Pittner J (eds) Recent progress in coupled cluster methods.
Springer, Dordrecht, pp 573–619
51
Peterson KA, Dunning TH Jr (2002) Accurate correlation consistent basis sets for molecular corevalence correlation effects: the second row atoms Al-Ar, and the first row atoms B–Ne revisited.
J Chem Phys 117:10548–10560
Piccardo M, Penocchio E, Puzzarini C, Biczysko M, Barone V (2015) Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation
and application to semirigid organic molecules. J Phys Chem A 119:2058–2082
Pritchard BP, Altarawy D, Didier B, Gibson TD, Windus TL (2019) A new basis set exchange: an
open, up-to-date resource for the molecular sciences community. J Chem Inf Model 59:4814–4820
Purvis GD III, Bartlett RJ (1982) A full coupled-cluster singles and doubles model: the inclusion
of disconnected triples. J Chem Phys 76:1910–1918
Puzzarini C (2009) Extrapolation to the complete basis set limit of structural parameters: comparison
of different approaches. J Phys Chem A 113:14530–14535
Puzzarini C, Barone V (2009) Benchmark calculations for molecules in the gas phase: state-of-theart coupled-cluster computations. Int J Quan Chem 110:637–655
Puzzarini C, Heckert M, Gauss J (2008) The accuracy of rotational constants predicted by highlevel quantum-chemical calculations. I. Molecules containing first-row atoms. J Chem Phys
128:194108
Pyykkö P (1988) Relativistic effects in structural chemistry. Chem Rev 88:563–594
Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) A fifth-order perturbation
comparison of electron correlation theories. Chem Phys Lett 157:479–483
Roothaan CCJ (1951) New developments in molecular orbital theory. Rev Mod Phys 23:69–89
Ruden TA, Helgaker T, Jørgensen P, Olsen J (2004) Coupled-cluster connected quadruples and
quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of
HF, N 2 , F 2 , and CO. J Chem Phys 121:5874–5884
Rutherford E (1911) The scattering of α and β particles by matter and the structure of the atom.
Philosophical Magazine. Series 6. 21 (125):669–688
Schleyer PR (ed) (1998) The encyclopedia of computational chemistry. Wiley, Cichester
Senn HM, Thiel W (2009) QM/MM methods for biomolecular systems. Angew Chem Int Ed
48:1198–1229
Spackman PR, Jayatilaka D, Karton A (2016) Basis set convergence of CCSD(T) equilibrium
geometries using a large and diverse set of molecular structures. J Chem Phys 145:104101
Steward JJP (2013) Optimization of parameters for semiempirical methods VI: more modifications
to the NDDO approximations and re-optimization of parameters. J Mol Model 19:1–32
Tamassia F, Cané E, Fusina L, Di Lonardo G (2016) The experimental equilibrium structure of
acetylene. Phys Chem Chem Phys 18:1937–1944
Tao FM (1993) The use of midbond functions for ab initio calculations of the asymmetric potentials
of He–Ne and He–Ar. J Chem Phys 98:3049–3059
Teffo J-L, Ogilvie JF (1993) Born-oppenheimer effects and vibration-rotational spectra of linear
molecules. Mol Phys 80:1507–1524
Vogt N, Demaison J, Rudolph HD, Perrin A (2015) Interplay of experiment and theory: high
resolution infrared spectrum and accurate equilibrium structure of BF 2 OH. Phys Chem Chem
Phys 17:30440–30449
Warshel A, Levitt M (1976) Theoretical studies of enzymic reactions: dielectric, electrostatic and
steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol 103:227–249
Werner H-J, Knowles PJ, Lindh R, Manby FR, Schütz M, Celani P, Korona T, Mitrushenkov A,
Rauhut G, Adler TB, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn
AJ, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd AW, Mata
RA, May AJ, McNicholas SJ, Meyer W, Mura ME, Nicklass A, Palmieri P, Pflüger K, Pitzer R,
Reiher M, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Wang M, Wolf (2009)
MOLPRO, a package of Ab Initio Programs, version 2009.1
Werner H-J, Adler TB, Knizia G, Manby FR (2010) Efficient explicitly correlated coupled-cluster
approximations. In: ˇ
Cársky P, Paldus J, Pittner J (eds) Recent progress in coupled cluster methods.
Springer, Dordrecht, pp 573–619