TheoChem: Density Functional Theory: Book reading, Summer 2002
A Chemist's Guides to Density Functional Theory, 2nd Ed.
W. Koch and M. C. Holthausen (Wiley-VCH; 2001)
- Chapter 10. Electric Properties (August 6, 2002)
- Target: atomic charge, dipole moment, polarizability, hyperpolarizability
- Suggestion 1: functional = B3LYP or PBE1PBE
- Suggestion 2: basis set = at least DZ with ** and ++ or POL
Bader's AIM (Atoms-in-Molecules)
- Chapter 11. Magnetic Properties (August 7, 2002)
- Target 1: NMR chemical shift, spin-spin coupling constant
- Target 2: EPR (or ESR) g-tensor, (isotropic) hyperfine coupling constant
- Gauge problem solved by GIAO
- Suggestion 1: Good geometry is prerequisite!
- Suggestion 2: functional = Modern hybrid, B3LYP, PBE1PBE
- Suggestion 3: basis set = No ECP, large/flexible; IGLO-III, EPR-II or -III
- Suggestion 4: Still premature. Careful calibration is needed!
- Then, it will give 10-15% deviation from experiment.
ADF (Amsterdam Density Functional) software package