Accurate predictions for molecular magnetisabilities and rotational g tensors using a simple and efficient DFT approach

Journal of Molecular Structure: THEOCHEM

Volumn 506, Issue 1-3, 2000, Pages 335-342

  Wilson, P J ^a   Amos, R D ^a   Handy, N C ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Density functional theory; Magnetic properties; Magnetisabilities; Mixed hybrid + GGA; Rotational g tensors

Indexed keywords

ACCURACY; ANISOTROPY; CHEMICAL ANALYSIS; CONFERENCE PAPER; MAGNETISM; PREDICTION; ROTATION;

EID: 0034647864     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(00)00425-5     Document Type: Conference Paper

References (15)

1. Wilson P.J., Amos R.D., Handy N.C. Phys. Chemistry Chem. Phys. 2:2000;187.
2. Wilson P.J., Amos R.D., Handy N.C. Chem. Phys. Lett. 312:1999;475.
3. Wilson P.J., Amos R.D., Handy N.C. Mol. Phys. 97:1999;757.
4. Ruud K., Vaara J., Lounila J., Helgaker T. Chem. Phys. Lett. 297:1998;467.
5. Ruud K., Helgaker T., Jørgensen P. J. Chem. Phys. 107:1997;10599.
6. Rizzo A., Helgaker T., Ruud K., Barszczewicz A., Jaszuński M., Jørgensen P. J. Chem. Phys. 102:1995;8953.
7. Ruud K., Helgaker T., Bak K.L., Jørgensen P., Olsen J. Chem. Phys. 195:1995;157.
8. Ruud K., Helgaker T. Chem. Phys. Lett. 264:1997;17.
9. Becke A.D. J. Chem. Phys. 98:1993;5648.
10. Schmider H.L., Becke A.D. J. Chem. Phys. 108:1998;9624.
11. Hamprecht F.A., Cohen A.J., Tozer D.J., Handy N.C. J. Chem. Phys. 109:1998;6264.
12. Kutzelnigg W., Fleischer U., Schlindler M. NMR - Basic Principles and Progress. 1990;Springer, Heidelberg. p. 165.
13. R.D. Amos, I.L. Alberts, J.S. Andrews, A.J. Cohen, S.M. Colwell, N.C. Handy, D. Jayatilaka, P.J. Knowles, R. Kobayashi, G.J. Laming, A.M. Lee, P.E. Maslen, C.W. Murray, P. Palmieri, J.E. Rice, E.D. Simandiras, A.J. Stone, M-D. Su, D.J. Tozer, CADPAC6.5. The Cambridge Analytic Derivatives Package 1998.
14. Malkin V.G., Malkina O.L., Casida M.E., Salahub D.R. J. Am. Chem. Soc. 116:1994;5898.
15. Cybulski S.M., Bishop D.M. J. Chem. Phys. 100:1994;2019.