CCL: Large molecule solvent UV/ VIS CI



Once it is released, ORCA 4.0 will have support for Grimme's PBEh-3c small-basis composite method (doi:10.1063/1.4927476) which should handle a system of that size without difficulty on reasonable hardware.

ORCA also has the machinery for implicit solvation and excited states via CIS, so mechanically the calculations should be feasible.

I have no idea how well suited the PBEh-3c method is for excited states, though. I don't believe Grimme et al. examined excited states in the above-linked introductory article on the method.


-Brian

On Sat, Nov 26, 2016 at 10:38 AM, John McKelvey jmmckel*o*gmail.com <owner-chemistry*|*ccl.net> wrote:
Folks,

Is there a program that can treat a 1400 atom system including solvation for ground  and excited states?

Best regards,

John


--
John McKelvey
545 Legacy Pointe Dr