From owner-chemistry %-% at %-% ccl.net Sat Nov 26 21:49:00 2016 From: "Brian Skinn bskinn[A]alum.mit.edu" To: CCL Subject: CCL: Large molecule solvent UV/ VIS CI Message-Id: <-52525-161126214625-32269-ML65hJMopdb0xfdDpgjv+Q||server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=001a113d0d0811da4405423f5cea Date: Sat, 26 Nov 2016 20:45:58 -0600 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn]=[alum.mit.edu] --001a113d0d0811da4405423f5cea Content-Type: text/plain; charset=UTF-8 John, > From posts on the forum and a couple of off-forum conversations with the developers, some of the other key developments include: - Expanded application of the DLPNO method to, e.g., NEVPT2, MP2 (they've published a handful of papers on these already) - GIAOs for NMR - Analytical gradients and/or Hessians for assorted methods (not CCSD yet AFAIK, sadly) - More robust parallelization on Windows, via Cygwin (avoids the "silent halt" problem reported on the forum more than once, and that has stymied me multiple times) 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 * 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 >>> O'Fallon, MO 63376 >>> 636-294-5203 >>> jmmckel%%gmail.com >>> >>> >> > > -- > John McKelvey > 545 Legacy Pointe Dr > O'Fallon, MO 63376 > 636-294-5203 > jmmckel * gmail.com > > --001a113d0d0811da4405423f5cea Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
John,

From posts on the forum and a cou= ple of off-forum conversations with the developers, some of the other key d= evelopments include:
  • Expanded application of the DLPNO me= thod to, e.g., NEVPT2, MP2 (they've published a handful of papers on th= ese already)
  • GIAOs for NMR
  • Analytical gradients and/or Hess= ians for assorted methods (not CCSD yet AFAIK, sadly)
  • More robust p= arallelization on Windows, via Cygwin (avoids the "silent halt" p= roblem reported on the forum more than once, and that has stymied me multip= le times)
I get the impression there's a *lot* more, thou= gh -- it sounds like 4.0 will provide a substantial new feature set.
<= /div>

-Brian



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

Thank you.=C2=A0 Glad to hear somet= hing about 4.0 .=C2=A0 I have been working with Stefan's sdta which is = fast enough to poke around with 1400 atom systems.=C2=A0 I am a zindo guy f= or the last 20 years and have found that rpa-zindo-cosmo can give astonishi= ng results and wanted to see how stda=C2=A0stacks up against it. =C2=A0

I look forward to trying 4.0 =C2=A0 What can you tell= me about 4?

Many thanks.

John


On Saturday, November 26, 2016, Brian S= kinn bskinn|*|alum.mit.ed= u <ow= ner-chemistry * ccl.net> wrote:
Once it is released, ORCA 4.0 will have support for Grimme&#= 39;s PBEh-3c small-basis composite method (doi:10.1063/1.4927476) which should h= andle a system of that size without difficulty on reasonable hardware.
=
ORCA also has the machinery for implicit solvation and excit= ed 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 exci= ted states in the above-linked introductory article on the method.


-Brian

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

Is there a prog= ram that can treat a 1400 atom system including solvation=C2=A0for ground= =C2=A0=C2=A0and excited states?

Best regards,

John


--
John McKelvey
545 Legacy Po= inte Dr




--
John McKelvey
545 Legacy Pointe Dr=


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