We'll put adding a keyword and functionality to exclude exact exchange from the response calculation on our list.
Thanks,
Bert
Quote:Ohlincha Nov 9th 6:03 amBert,
The PQS energies and the remarks of Pulay (which is probably a bit more relevant) point towards the original authors using the form defined by Becke in J . Chem. Phys. 1993, 98(7), 5648-5652 (i.e. what's included in NWChem as the 'acm' functional) instead of the Gaussian '92 version (what's included as b3lyp in NWChem and most other programmes), so they most likely used VWN_5 and PW91 instead of VWN_1_RPA and (LYP-VWN_1_RPA).
Anyway, thank you for your prompt response. Perhaps this is something that may be incorporated somewhere down the line?
/Andy |