Dear All,

I am interested to= optimize excited states in organic chromophores and following their ISC pa= thways. My attempts to use TD-DFT as implemented in Gaussian09 were success= ful if the state of interest is the lowest state. Once I start optimization= of a higher bright state, the states often flip and the state being optimi= zed is no longer bright.

My question is: is there another code where the state f= ollowing is implemented?

I know SAC-CI in Gaussian09 has this fea= ture (called MOD: minimal orbital deformation). Unfortunately, MOD is not i= nterfaced with TD-DFT, and SAC-CI is too heavy for my molecules (as it does= not allow the use of semiempirical Hamiltonians).

Any hints will be appreciated,

Artem

--089e01175e771fc59504e0571d65-- From owner-chemistry@ccl.net Tue Jul 2 11:35:00 2013 From: "Jim Kress ccl_nospam{=}kressworks.com" To: CCL Subject: CCL:G: excited state following Message-Id: <-48888-130702113314-20560-0NrimKqTNnRhLZi9CperXA,server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_0041_01CE7717.E1F64790" Date: Tue, 2 Jul 2013 11:32:49 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam- -kressworks.com] This is a multipart message in MIME format. ------=_NextPart_000_0041_01CE7717.E1F64790 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit State following is implemented in Firefly http://classic.chem.msu.su/gran/gamess/index.html Jim > From: owner-chemistry+ccl_nospam==kressworks.com],[ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com],[ccl.net] On Behalf Of Artem Masunov amasunov!A!gmail.com Sent: Saturday, June 29, 2013 11:58 PM To: Kress, Jim Subject: CCL:G: excited state following Dear All, I am interested to optimize excited states in organic chromophores and following their ISC pathways. My attempts to use TD-DFT as implemented in Gaussian09 were successful if the state of interest is the lowest state. Once I start optimization of a higher bright state, the states often flip and the state being optimized is no longer bright. My question is: is there another code where the state following is implemented? I know SAC-CI in Gaussian09 has this feature (called MOD: minimal orbital deformation). Unfortunately, MOD is not interfaced with TD-DFT, and SAC-CI is too heavy for my molecules (as it does not allow the use of semiempirical Hamiltonians). Any hints will be appreciated, Artem ------=_NextPart_000_0041_01CE7717.E1F64790 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

State following is implemented in Firefly

http://classic= .chem.msu.su/gran/gamess/index.html

Jim

From: = owner-chemistry+ccl_nospam=3D=3Dkressworks.com],[ccl.net = [mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com],[ccl.net] On = Behalf Of Artem Masunov amasunov!A!gmail.com
Sent: = Saturday, June 29, 2013 11:58 PM
To: Kress, Jim =
Subject: CCL:G: excited state = following

Dear All,

I = am interested to optimize excited states in organic chromophores and = following their ISC pathways. My attempts to use TD-DFT as implemented = in Gaussian09 were successful if the state of interest is the lowest = state. Once I start optimization of a higher bright state, the states = often flip and the state being optimized is no longer = bright.

My question is: is there another code where the state = following is implemented?

I know SAC-CI in Gaussian09 has this feature (called = MOD: minimal orbital deformation). Unfortunately, MOD is not interfaced = with TD-DFT, and SAC-CI is too heavy for my molecules (as it does not = allow the use of semiempirical = Hamiltonians).

Any hints will be = appreciated,

Artem

------=_NextPart_000_0041_01CE7717.E1F64790-- From owner-chemistry@ccl.net Tue Jul 2 23:40:00 2013 From: "Radoslaw Kaminski rkaminski.rk[]gmail.com" To: CCL Subject: CCL:G: Dispersion correction in Gaussian Message-Id: <-48889-130702233925-18986-591BWpZqviWi8SywagzS5w[a]server.ccl.net> X-Original-From: "Radoslaw Kaminski" Date: Tue, 2 Jul 2013 23:39:24 -0400 Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk^^gmail.com] Dear All, Does anyone know how to apply the dispersion correction (e.g. Grimme-type one) in Gaussian, using different functionals (e.g. B3LYP). I tried several options but I get syntax error of various types, and the Gaussian manual is not clear in this particular matter. The thing I would like to do as a target is the energy scan, which takes into account the dispersion corrections. Thanks for your precious time. With regards, Radek Kaminski