Validation of PM6 & PM7 semiempirical methods on polarizability calculations
| Main Authors: | P. A. Praveen, R. Ramesh Babu, K. Ramamurthi |
|---|---|
| Format: | Proceeding Journal |
| Terbitan: |
, 2017
|
| Subjects: | |
| Online Access: |
https://zenodo.org/record/826457 |
Daftar Isi:
- Modern semiempirical methods such as PM6 and PM7 are often used to explore the electronic structure dependent properties of molecules. In this work we report the evaluation of PM6 and PM7 methods towards linear and nonlinear optical polarizability calculations for different molecules and solid nanoclusters. The results are compared with reported experimental results as well as theoretical results from other high level theories for the same systems. It is found that both methods produce accurate results for small molecules and the accuracy increases with the increase in asymmetry of the medium sized organic molecules and accuracy reduces for solid nanoclusters.