CAM-B3LYP optical rotations at different wavelengths: Comparison with CCSD results

作者: Francisco E. Jorge , Amanda Z. de Oliveira , Thiago P. Silva

DOI: 10.1002/QUA.25015

关键词:

摘要: … , verified that the performance of the CAM-B3LYP functional was considerably more accurate … With this in mind, we decide to test the precision that can be achieved with the CAM-B3LYP …

参考文章(40)
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, Calculation of Optical Rotation Using Density Functional Theory Journal of Physical Chemistry A. ,vol. 105, pp. 5356- 5371 ,(2001) , 10.1021/JP0105138
Kenneth Ruud, Philip J. Stephens, Frank J. Devlin, Peter R. Taylor, James R. Cheeseman, Michael J. Frisch, Coupled-cluster calculations of optical rotation Chemical Physics Letters. ,vol. 373, pp. 606- 614 ,(2003) , 10.1016/S0009-2614(03)00667-5
Chiara Cappelli, Stefano Corni, Roberto Cammi, Benedetta Mennucci, Jacopo Tomasi, Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model Journal of Chemical Physics. ,vol. 113, pp. 11270- 11279 ,(2000) , 10.1063/1.1328070
Mary C. Tam, Nicholas J. Russ, T. Daniel Crawford, Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane The Journal of Chemical Physics. ,vol. 121, pp. 3550- 3557 ,(2004) , 10.1063/1.1772352
C.T. Campos, F.E. Jorge, T.P. Silva, M.R. Coppo, Basis set convergence on optical rotation DFT calculations Chemical Physics Letters. ,vol. 494, pp. 170- 173 ,(2010) , 10.1016/J.CPLETT.2010.06.031
Trygve Helgaker, Wim Klopper, Henrik Koch, Jozef Noga, Basis-set convergence of correlated calculations on water Journal of Chemical Physics. ,vol. 106, pp. 9639- 9646 ,(1997) , 10.1063/1.473863
Shaun M. Wilson, Kenneth B. Wiberg, James R. Cheeseman, Michael J. Frisch, Patrick H. Vaccaro, Nonresonant optical activity of isolated organic molecules. Journal of Physical Chemistry A. ,vol. 109, pp. 11752- 11764 ,(2005) , 10.1021/JP054283Z