ADF
ADF
Last Updated on Friday, 25 November 2011 13:20 Written by Jordi Blasco Friday, 16 April 2010 12:21
The molecular ADF program can be applied to gas phase molecules, solvated molecules, and molecules in protein environments. It can treat all elements of the periodic table, and contains state-of-the-art relativistic methods (ZORA and spin-orbit coupling) to treat heavy nuclei. ADF is especially suited for transition metal compounds. It is efficient due to a combination of linear scaling and parallelization techniques, and contains many standard methods for studying potential energy surfaces, as well as a wide range of molecular properties.
Official website : http://www.scm.com
| Test name | Version | Type | Description |
| XRQTC.ADF_cosmo |
2010.5 | COSMO | COSMO Optimization. Benchmarck provided by Dr. Josep M. Poblet (URV) |
| XRQTC.ADF_freq | 2010.5 | Frequency | Frequency. Benchmarck provided by Dr. Josep M. Poblet (URV) |
| XRQTC.ADF_gas | 2010.5 | Optimization | Gas phase Optimization. Benchmarck provided by Dr. Josep M. Poblet (URV) |
View g_asterisc_Mo18062As (COSMO Optimization) benchmark results.
View Sc3NC80d5h_iso2_freq (Frequency) benchmark results.
