From owner-chemistry@ccl.net Sat Nov 26 12:55:00 2016 From: "Brian Skinn bskinn|*|alum.mit.edu" To: CCL Subject: CCL: Large molecule solvent UV/ VIS CI Message-Id: <-52520-161126124955-13429-ZL2R4OSbJzkN60Xj4dsXLQ],[server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=94eb2c1b0cea77cd08054237dded Date: Sat, 26 Nov 2016 12:49:29 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn(_)alum.mit.edu] --94eb2c1b0cea77cd08054237dded Content-Type: text/plain; charset=UTF-8 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 > O'Fallon, MO 63376 > 636-294-5203 > jmmckel%%gmail.com > > --94eb2c1b0cea77cd08054237dded Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
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 o= f that size without difficulty on reasonable hardware.

O= RCA also has the machinery for implicit solvation and excited states via CI= S, so mechanically the calculations should be feasible.

I have no idea how well suited the PBEh-3c method is for excited stat= es, though. I don't believe Grimme et al. examined excited states in th= e 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<= /a>> wrote:
Folks,

Is there a program that can treat a 1400 atom system including solva= tion=C2=A0for ground=C2=A0=C2=A0and excited states?

Best regards,

John
<= font color=3D"#888888">

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