Extrapolation to the complete basis set limit for binding energies of noncovalent interactions

Computational and Theoretical Chemistry

Volumn 998, Issue , 2012, Pages 9-13

  Scheiner, Steve ^a  

^a UTAH STATE UNIVERSITY   (United States)

Author keywords

CCSD(T); Counterpoise; H bond; MP2; Pnicogen bond

Indexed keywords

EID: 84867142079     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.05.002     Document Type: Article

References (45)

1. Nyden M.R., Petersson G.A. Complete basis set correlation energies. I. The asymptotic convergence of pair natural orbital expansions. J. Chem. Phys. 1981, 75:1843-1862.
2. Brown F.B., Truhlar D.G. A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons. Chem. Phys. Lett. 1985, 117:307-313.
3. Petersson G.A., Lee A.K., Bennett A. Complete basis set correlation energies. III. The total correlation energy of the neon atom. J. Chem. Phys. 1985, 83:5105-5128.
4. Gordon M.S., Truhlar D.G. Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights. J. Am. Chem. Soc. 1986, 108:5412-5419.
5. Gordon M.S., Nguyen K.A., Truhlar D.G. Parameters for scaling the correlation energy of the bonds silicon-hydrogen, phosphorus-hydrogen, sulfur-hydrogen, and chlorine-hydrogen and application to the reaction of silyl radical with silane. J. Phys. Chem. 1989, 93:7356-7358.
6. Petersson G.A., Al-Laham M.A. A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms. J. Chem. Phys. 1991, 94:6081-6090.
7. Siegbahn P.E.M., Blomberg M.R.A., Svensson M. PCI-X, a parametrized correlation method containing a single adjustable parameter X. Chem. Phys. Lett. 1994, 223:35-45.
8. Montgomery J.A., Ochterski J.W., Petersson G.A. A complete basis set model chemistry. IV. An improved atomic pair natural orbital method. J. Chem. Phys. 1994, 101:5900-5909.
9. Rossi I., Truhlar D.G. Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules. Chem. Phys. Lett. 1995, 234:64-70.
10. Xantheas S.S. On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy. J. Chem. Phys. 1996, 104:8821-8824.
11. Ochterski J.W., Petersson G.A., Montgomery J.A. A complete basis set model chemistry. V. Extensions to six or more heavy atoms. J. Chem. Phys. 1996, 104:2598-2619.
12. Feller D. Application of systematic sequences of wave functions to the water dimer. J. Chem. Phys. 1992, 96:6104-6114.
13. 2. J. Phys. Chem. 1995, 99:3898-3901.
14. Martin J.M.L. Ab initio total atomization energies of small molecules - towards the basis set limit. Chem. Phys. Lett. 1996, 259:669-678.
15. Martin J.M.L., Taylor P.R. Benchmark quality total atomization energies of small polyatomic molecules. J. Chem. Phys. 1997, 106:8620-8623.
16. 2O. Chem. Phys. Lett. 1998, 286:243-252.
17. 2+H reaction. J. Chem. Phys. 1994, 100:7410-7415.
18. 2 helium. J. Chem. Phys. 1979, 71:4142-4163.
19. Hill R.N. Rates of convergence and error estimation formulas for the Rayleigh-Ritz variational method. J. Chem. Phys. 1985, 83:1173-1196.
20. Kutzelnigg W., Morgan J.D. Rates of convergence of the partial-wave expansions of atomic correlation energies. J. Chem. Phys. 1992, 96:4484-4508.
21. Martin J.M.L., Lee T.J. Accurate ab initio quartic force field and vibrational frequencies of the NH4+ ion and its deuterated forms. Chem. Phys. Lett. 1996, 258:129-135.
22. Feller D., Peterson K.A. Re-examination of atomization energies for the Gaussian-2 set of molecules. J. Chem. Phys. 1999, 110:8384-8396.
23. Feller D., Peterson K.A., Hill J.G. On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. J. Chem. Phys. 2011, 135:044102.
24. Feller D. Strength of the benzene-water hydrogen bond. J. Phys. Chem. A 1999, 103:7558-7561.
25. Eshuis H., Furche F. Basis set convergence of molecular correlation energy differences within the random phase approximation. J. Chem. Phys. 2012, 134:084105.
26. Zahn S., Frank R., Hey-Hawkins E., Kirchner B. Pnicogen bonds: a new molecular linker?. Chem. Eur. J. 2011, 17:6034-6038.
27. Bühl M., Kilian P., Woollins J.D. Prediction of a new delocalised bonding motif between group 15 or group 16 atoms. ChemPhysChem 2011, 12:2405-2408.
28. 31P spin-spin coupling constants for pnicogen homodimers. Chem. Phys. Lett. 2011, 512:184-187.
29. 2, OH, F, Cl). J. Phys. Chem. A 2011, 115:13724-13731.
30. 3, NC. J. Phys. Chem. A 2012, 116:3056-3060.
31. Scheiner S. Weak H-bonds. Comparisons of CH...O to NH...O in proteins and PH...N to direct P...N interactions. Phys. Chem. Chem. Phys. 2011, 13:13860-13872.
32. Scheiner S. A new noncovalent force: comparison of P...N interaction with hydrogen and halogen bonds. J. Chem. Phys. 2011, 134:094315.
33. Scheiner S. On the properties of X...N noncovalent interactions for first-, second- and third-row X atoms. J. Chem. Phys. 2011, 134:164313.
34. Scheiner S. Effects of substituents upon the P...N noncovalent interaction: the limits of its strength. J. Phys. Chem. A 2011, 115:11202-11209.
35. Scheiner S. Effects of multiple substitution upon the P...N noncovalent interaction. Chem. Phys. 2011, 387:79-84.
36. Scheiner S. Can two trivalent N atoms engage in a direct N...N noncovalent interaction?. Chem. Phys. Lett. 2011, 514:32-35.
37. Adhikari U., Scheiner S. The S...N noncovalent interaction: comparison with hydrogen and halogen bonds. Chem. Phys. Lett. 2011, 514:36-39.
38. Adhikari U., Scheiner S. Comparison of P...D (D=P, N) with other noncovalent bonds in molecular aggregates. J. Chem. Phys. 2011, 135:184306.
39. Scheiner S., Adhikari U. Abilities of different electron donors (D) to engage in a P...D noncovalent interaction. J. Phys. Chem. A 2011, 115:11101-11110.
40. Adhikari U., Scheiner S. Substituent effects on Cl···N, S···N, and P···N noncovalent bonds and P···N noncovalent bonds. J. Phys. Chem. A. 2012, 116:3487-3497.
41. Adhikari U., Scheiner S. Sensitivity of pnicogen, chalcogen, halogen and H-bonds to angular distortions. Chem. Phys. Lett. 2012, 532:31-35.
42. Adhikari U., Scheiner S. Effects of carbon chain substituent on the P···N noncovalent bond. Chem. Phys. Lett. 2012, 536:30-33.
43. Truhlar D.G. Basis-set extrapolation. Chem. Phys. Lett. 1998, 294:45-48.
44. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Keith T., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas O., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J. Gaussian 09 2009, Gaussian, Inc., Wallingford, CT.
45. Boys S.F., Bernardi F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 1970, 19:553-566.