Systematic convergence of energies with respect to basis set and treatment of electron correlation: Focal-point conformational analysis of methanol

Theoretical Chemistry Accounts

Volumn 111, Issue 1, 2004, Pages 18-24

  Kahn, Kalju ^a   Bruice, Thomas C ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Basis set extrapolation; Conformational analysis; Focal point analysis; Methanol; Torsional barrier

Indexed keywords

METHANOL;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CHEMICAL ANALYSIS; CONFORMATION; ELECTRON; ENERGY; HEIGHT; ROTATION;

EID: 1642367263     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0455-1     Document Type: Article

References (36)

1. Kutzelnigg W, Morgan JD III (1992) J Chem Phys 96:4484
2. Gdanitz RJ (2000) J Chem Phys 113:5145
3. Forsberg B, He Z, He Y, Cremer D (2000) Int J Quantum Chem 76:306
4. Cremer D, Kraka E, He Y (2001) J Mol Struct 567-568:275
5. Feller D (1992) J Chem Phys 96:6104
6. Martin JML (1996) Chem Phys Lett 259:669
7. Helgaker T, Klopper W, Koch H, Noga J (1997) J Chem Phys 106:9639
8. Halkier A, Helgaker T, Jorgensen P, Klopper W, Koch H, Olsen J, Wilson AK (1998) Chem Phys Lett 286
9. Truhlar DG (1998) Chem Phys Lett 294:45
10. Halkier A, Klopper W, Helgaker T, Jørgensen P (1999) J Chem Phys 111:4424
11. Jensen F (2000) Theor Chem Acc 104:484
12. Lee JS, Park SY (2000) J Chem Phys 112:10746
13. Varandas AJC (2000) J Chem Phys 113:8880
14. Klopper W (2001) J Chem Phys 115:761
15. Valeev EF, Allen WD, Hernandez R, Sherrill CD, Schaefer HF III (2003) J Chem Phys 118:8594
16. Csaszar AG, Allen WD, Schaefer HF III (1998) J Chem Phys 108: 9751
17. Tschumper GS (2001) J Chem Phys 114:225
18. Sancho-García JC, Pérez-Jiménez AJ, Pérez-Jordá JM, Moscardó F (2001) Chem Phys Lett 342:452
19. Klopper W, Bak KL, Jørgensen P, Olsen J, Helgaker T (1999) J Phys B At Mol Opt Phys 32: R103
20. Feller D, Dixon DA (2001) J Chem Phys 115:3484
21. Klopper W (2001) Mol Phys 99:481
22. Park SY, Lee JS (2002) J Phys Chem 116:5389
23. Huh SB, Lee JS (2003) J Chem Phys 118:3035
24. Peterson KA, Kendall RA, Dunning TH Jr (1993) J Chem Phys 99:1930
25. Peterson KA, Woon DE, Dunning TH Jr (1994) J Chem Phys 100:7410
26. Helgaker T, Gauss J, Jørgensen P, Olsen J (1997) J Chem Phys 106:6430
27. Schwartz C (1962) Phys Rev 126:1015
28. Dunning TH Jr (1989) J Chem Phys 90:1007
29. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98. Gaussian, Pittsburgh, PA
30. Noga J, Valiron P (2002) In: Computational chemistry: reviews of current trends, vol 7. World Scientific, Singapore, p 131
31. Noga J, Klopper W, Helgaker T, Valiron P (2003) DIRCCR12-OS (program performing coupled-cluster calculations with correlation cusp correction using the R12 theory)
32. Noga J, Valiron P (2003) Collect Czech Chem Commun 68:340
33. He Y, Cremer D (2000) Theor Chem Acc 105:110
34. De Lucia FC, Herbst E, Anderson T, Helminger P (1989) J Mol Spectrosc 134:395
35. Xu LH, Lees RM, Hougen JT (1999) J Chem Phys 110:3835
36. Sancho-García JC, Pérez-Jiménez AJ, Pérez-Jordá JM, Moscardó F (2001) J Chem Phys 115:3698