✦ LIBER ✦
On the high accuracy of mp2-optimised geometmes and harmonic frequencies with large basis sets
✍ Scribed by E.D. Simandiras; N.C. Handy; R.D. Amos
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 596 KB
- Volume
- 133
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
An efficient procedure for the calculation of second derivatives of the energy at the closed-shell second-order Meller-Plesset (MP2) level of accuracy is described. The method is applied to H20, NHS, H&O and HCN using large (TZ + 2P or better) basis sets. For this set of molecules the accuracy of the optimised geometries is for single bonds +0.002 A, multiple bonds k 0.01 A, angles kO.2" and the mean error of the harmonic frequencies is 1.5%.