On the Performance of Different Methods and Basis Sets in

On The Performance Of Different Methods And Basis Sets In-Free PDF

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Performance for Bond Lengths, Normal distributions of errors in the calculated bond distances pm for 19 small molecules. Bak Gauss Jorgensen Olsen Helgaker and Stanton J Chem Phys 114 6548 2001. Performance for Bond Lengths, Bak Gauss Jorgensen Olsen Helgaker and Stanton J Chem Phys 114 6548 2001. Performance for Vibrational Frequencies, Normal distributions of errors in the calculated harmonic frequencies cm 1. For BH HF CO N2 and F2, Pawlowski Halkier Jorgensen Bak Helgaker and Klopper J Chem Phys 118 2539 2003. Scale Factors,Scale factors can approximately,connect from theoretical to.
experimental because,anharmonicity usually 2 3,Scale factors for frequencies not. necessarily same as for ZPVE,contributions to H,Errors in ZPVE can become. among the largest ones for some,computations,A P Scott and L Radom J Phys Chem 100 16502 1996. Achieving Spectroscopic Accuracy,Ab initio methods required to. assign highly excited,rovibrational levels in H2O and.
prove the presence of water on,the sun Polyansky Zobov Viti. Tennyson Bernath Wallace Science 277, The Born Oppenheimer Polyansky et al Science 277 246 1997. approximation must be,accounted for to achieve 1 cm 1. agreement with rovibrational,levels Polyansky Cs sz r Shirin. Zobov Barletta Science 299 539 2003,Systematic Studies of Diatomics.
Dunning Woon Peterson Kendall 1993 1994,Basis set and correlation effects. Martin 1994 1998 2001,Basis set and correlation effects. Handy and Lee 1996, Effect of Diagonal Born Oppenheimer Correction DBOC on bond. lengths and vibrational frequencies of H2 HF N2 F2. Helgaker Gauss J rgensen Olsen Pawlowski Halkier Bak. Klopper 1997 2003,Basis set and correlation effects. Feller and Sordo 2000,Comparison of CCSD T and CCSDT.
Sinnokrot and Sherrill 2001,DFT provides fairly accurate anharmonicities. Comparison of Small Effects,Basis set extrapolation beyond cc pCV5Z. According to Halkier Helgaker J rgensen Klopper Koch Olsen. and Wilson Chem Phys Lett 286 243 1998, Electron correlation beyond CCSD T using Full CI in. a smaller basis,Diagonal Born Oppenheimer Correction DBOC. First order correction to BO approximation, Computed at CI levels according to Valeev and Sherrill.
J Chem Phys 118 3921 2003,Scalar relativistic corrections. One electron mass velocity and Darwin terms using,CCSD T densities. Convergence of re with Basis Set,CCSD T method,Convergence of e with Basis Set. CCSD T method,Full CI CCSD T,Basis Re e exe Be De e. VDZ BH 0 00019 1 93 0 2 0 0035 0 00000 0 0012,VTZ 0 00020 2 13 0 1 0 0038 0 00000 0 0011.
VQZ 0 00019 2 13 0 2 0 0030 0 00000 0 0011,V5Z 0 00019 2 06 0 2 0 0036 0 00000 0 0011. VDZ CH 0 00018 2 46 0 2 0 0047 0 00000 0 0012,VTZ 0 00023 3 00 0 2 0 0059 0 00000 0 0013. VQZ 0 00022 2 89 0 4 0 0055 0 00000 0 0013,V5Z 0 00018 2 77 0 5 0 0052 0 00000 0 0016. VDZ NH 0 00058 8 73 0 9 0 0177 0 00000 0 0043,VTZ 0 00049 7 59 0 9 0 0156 0 00000 0 0038. B Temelso E F Valeev and C D Sherrill J Phys Chem A 108 3068 2004. Effect of Small Corrections on re,Effect on bond lengths Angs.
0 0008 REL,Basis set extrapolation,Effect of Small Corrections on e. Effect on harmonic vibrational frequency 1 cm,Basis set extrapolation. Achieving Spectroscopic Accuracy,Re e cm 1 Re e cm 1 Re e cm 1. Best Adiabatic 1 22982 2366 34 1 12815 2858 06 1 03609 3283 03. Experiment 1 23217 2366 73 1 13090 2858 1 03675 3282 58. Error 0 00235 a 0 39 0 00275 b 0 0 00066 0 45,E ECBS CCSD T E FCI ERelativistic EDBOC. a Comparable to estimated nonadiabatic contribution of 0 0025. J L Martin Chem Phys Lett 283 283 1998, b Isoelectronic to BH so large 0 0025 nonadiabatic contribution expected.
B Temelso E F Valeev and C D Sherrill J Phys Chem A 108 3068 2004. Methods and Basis Sets in Quantum Chemistry C David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology Performance for Bond Lengths Normal distributions of errors in the calculated bond distances pm for 19 small molecules Bak Gauss Jorgensen Olsen Helgaker and Stanton J Chem Phys 114 6548 2001 Performance for Bond Lengths Bak Gauss Jorgensen Olsen

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