CCL: Large molecule solvent UV/ VIS CI

John,

From posts on the forum and a couple of off-forum conversations with the developers, some of the other key developments include:
I get the impression there's a *lot* more, though -- it sounds like 4.0 will provide a substantial new feature set.

-Brian



On Sat, Nov 26, 2016 at 1:16 PM, John McKelvey jmmckel]![gmail.com <owner-chemistry**ccl.net> wrote:
Brian,

Thank you.  Glad to hear something about 4.0 .  I have been working with Stefan's sdta which is fast enough to poke around with 1400 atom systems.  I am a zindo guy for the last 20 years and have found that rpa-zindo-cosmo can give astonishing results and wanted to see how stda stacks up against it.  

I look forward to trying 4.0   What can you tell me about 4?

Many thanks.

John


On Saturday, November 26, 2016, Brian Skinn bskinn|*|alum.mit.edu <owner-chemistry * ccl.net> wrote:
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




--
John McKelvey
545 Legacy Pointe Dr