From owner-chemistry@ccl.net Sat Nov 26 10:41:01 2016 From: "John McKelvey jmmckel*o*gmail.com" To: CCL Subject: CCL: Large molecule solvent UV/ VIS CI Message-Id: <-52519-161126103835-12276-ScJ0j2iVZL5kIu83rqDaXw(a)server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a113dc2b2ba1d5a054236071b Date: Sat, 26 Nov 2016 09:38:28 -0600 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel[*]gmail.com] --001a113dc2b2ba1d5a054236071b Content-Type: text/plain; charset=UTF-8 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 --001a113dc2b2ba1d5a054236071b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Folks,

Is there a program that can treat a 1400 atom sys= tem including solvation=C2=A0for ground=C2=A0=C2=A0and excited states?

Best regards,

John

<= br>--
John McKelvey
545 = Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5203
jmmckel=gmail.com

--001a113dc2b2ba1d5a054236071b-- 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">

--


--94eb2c1b0cea77cd08054237dded-- From owner-chemistry@ccl.net Sat Nov 26 16:11:01 2016 From: "priya garg gargp003 : gmail.com" To: CCL Subject: CCL: AIM charge Message-Id: <-52521-161126050912-31190-pRwAjWNNl5l41yIafhmXqQ||server.ccl.net> X-Original-From: priya garg Content-Type: multipart/alternative; boundary=94eb2c123e1c9f3bfe0542316db3 Date: Sat, 26 Nov 2016 02:09:03 -0800 MIME-Version: 1.0 Sent to CCL by: priya garg [gargp003 .. gmail.com] --94eb2c123e1c9f3bfe0542316db3 Content-Type: text/plain; charset=UTF-8 Thankyou sir for your kind help On Thu, Nov 24, 2016 at 10:06 PM, ZhiPeng Li 979170845_+_qq.com < owner-chemistry/a\ccl.net> wrote: > > Sent to CCL by: "ZhiPeng Li" [979170845 ~ qq.com] > Dear priya: > > AIM charge can be performed by Multiwfn (http://multiwfn.codeplex.com/). > > Li ZhiPeng > 2016-11-25> > > --94eb2c123e1c9f3bfe0542316db3 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Thankyou sir for your kind help

On Thu, Nov 24, 2016 at 10:06 PM, ZhiP= eng Li 979170845_+_qq.com &= lt;owner-chemi= stry/a\ccl.net> wrote:

Sent to CCL by: "ZhiPeng=C2=A0 Li" [979170845 ~ qq.com]
Dear priya:

AIM charge can be performed by Multiwfn (http://multiwfn.codeplex.com/<= /a>).

Li ZhiPeng
2016-11-25



-=3D This is automatically added to each message by the mailing script =3D-=
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--94eb2c123e1c9f3bfe0542316db3-- From owner-chemistry@ccl.net Sat Nov 26 17:21:00 2016 From: "John McKelvey jmmckel]![gmail.com" To: CCL Subject: CCL: Large molecule solvent UV/ VIS CI Message-Id: <-52523-161126141617-32761-Ysv47WrohPHMPL/DABJRsg-,-server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a113d37d8567fea05423912eb Date: Sat, 26 Nov 2016 13:16:11 -0600 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel(~)gmail.com] --001a113d37d8567fea05423912eb Content-Type: text/plain; charset=UTF-8 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 >> 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 --001a113d37d8567fea05423912eb Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Brian,

Thank you.=C2=A0 Glad to hear something 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 for the last 20= years and have found that rpa-zindo-cosmo can give astonishing 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

O= n Saturday, November 26, 2016, Brian Skinn bskinn|*|alum.mit.edu <ow= ner-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 han= dle 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 fo= r excited states, though. I don't believe Grimme et al. examined excite= d states in the above-linked introductory article on the method.
=

-Brian
=
On Sat, Nov 26, 2016 at 10:38 AM, John McKel= vey jmmckel*o*gmail.com = <owner-chemistry-*-ccl.ne= t> wrote:
Folks,

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

<= div>Best regards,

John


--
John McK= elvey
545 Legacy Pointe Dr
<= /div>



--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376636-294-5203
jm= mckel.:.gmail.com

--001a113d37d8567fea05423912eb-- From owner-chemistry@ccl.net Sat Nov 26 20:08:00 2016 From: "=?GBK?B?ufm9qLar?= guojiandong13(-)mails.ucas.ac.cn" To: CCL Subject: CCL: Thank you Message-Id: <-52524-161126200506-32005-AaC8lGAgyHIS7fIfWWKqiA*server.ccl.net> X-Original-From: =?GBK?B?ufm9qLar?= Content-Type: multipart/alternative; boundary="----=_Part_785855_14092228.1480208697974" Date: Sun, 27 Nov 2016 09:04:57 +0800 (GMT+08:00) MIME-Version: 1.0 Sent to CCL by: =?GBK?B?ufm9qLar?= [guojiandong13-$-mails.ucas.ac.cn] ------=_Part_785855_14092228.1480208697974 Content-Type: text/plain; charset=GBK Content-Transfer-Encoding: 7bit Dear Oleg B. Gadzhiev Thank you for your help. I will read the conference paper. Jiandong Best regard ------=_Part_785855_14092228.1480208697974 Content-Type: text/html; charset=GBK Content-Transfer-Encoding: 7bit Dear Oleg B. Gadzhiev
     Thank you for your help. I will read the conference paper.

Jiandong 

Best regard





------=_Part_785855_14092228.1480208697974-- From owner-chemistry@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=


--001a113d0d0811da4405423f5cea-- From owner-chemistry@ccl.net Sat Nov 26 22:23:01 2016 From: "=?UTF-8?B?6YOt5bu65Lic?= guojiandong13() mails.ucas.ac.cn" To: CCL Subject: CCL: AIM Message-Id: <-52526-161126195521-31411-vwfZl1HNQJqJYsgQ95bsMA[a]server.ccl.net> X-Original-From: =?UTF-8?B?6YOt5bu65Lic?= Content-Type: multipart/alternative; boundary="----=_Part_785776_8755479.1480208109968" Date: Sun, 27 Nov 2016 08:55:09 +0800 (GMT+08:00) MIME-Version: 1.0 Sent to CCL by: =?UTF-8?B?6YOt5bu65Lic?= [guojiandong13]![mails.ucas.ac.cn] ------=_Part_785776_8755479.1480208109968 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: base64 CkRlYXIgUHJvZi4gVsOtY3RvciBMdWHDsWEKICAgICAgSSBhbSBhIGJlZ2lubmVyIG9mIGNvbXB1 dGF0aW9uYWwgY2hlbWlzdHJ5LiBJIGhhdmUgbGl0dGxlIGtub3dsZWRnZSBvZiBBSU0uIEkgZGlk IG5vdCB0cnkgIHdoZXRoZXIgdGhlIEFJTSBjYW4gYmUgcGVyZm9ybWVkIG9uIEdhdXNzdWFuIDA5 LgoKCkJlc3QgcmVnYXJkCgoNCg0KDQo= ------=_Part_785776_8755479.1480208109968 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 PGJyPkRlYXIgUHJvZi4gVsOtY3RvciBMdWHDsWE8ZGl2PiZuYnNwOyAmbmJzcDsgJm5ic3A7IEkg YW0gYSBiZWdpbm5lciBvZiBjb21wdXRhdGlvbmFsIGNoZW1pc3RyeS4gSSBoYXZlIGxpdHRsZSBr bm93bGVkZ2Ugb2YgQUlNLiBJIGRpZCBub3QgdHJ5ICZuYnNwO3doZXRoZXIgdGhlIEFJTSBjYW4g YmUgcGVyZm9ybWVkIG9uIEdhdXNzdWFuIDA5LjwvZGl2PjxkaXY+PGJyPjwvZGl2PjxkaXY+QmVz dCByZWdhcmQ8YnI+PGJyPjxzcGFuPjwvc3Bhbj48L2Rpdj48YnI+PGJyPjxicj4= ------=_Part_785776_8755479.1480208109968--