From owner-chemistry "-at-" ccl.net Mon Oct 31 09:55:00 2011 From: "John McKelvey jmmckel!A!gmail.com" To: CCL Subject: CCL:G: excited state TDDFT Message-Id: <-45786-111031094343-5828-cR15Ew3vlUy1Ij69p0eJug|-|server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=f46d04478a6dea1e0f04b0986c0c Date: Mon, 31 Oct 2011 09:43:35 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel[-]gmail.com] --f46d04478a6dea1e0f04b0986c0c Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Markus, I'm clearly not an expert on this... When you do the TDDFT or CIS without optimizing any particular state are S1 and S2 close in energy? of the same symmetry? It may be the case there could be a problem optimizing S2 when it is the same symmetry of S1. Is there a problem optimizing S1? My $0.02.. John McKelvey On Mon, Oct 31, 2011 at 4:48 AM, Markus Sch=FCtz schuhtib=3D-=3D physik.tu-berlin.de wrote: > > Sent to CCL by: =3D?ISO-8859-15?Q?Markus_Sch=3D**FCtz?=3D [schuhtib * > physik.tu-berlin.de] > Am 27.10.2011 19:05, schrieb Markus Sch=FCtz schuhtib!A!physik.tu-berlin.= de* > *: > >> >> Sent to CCL by: =3D?ISO-8859-15?Q?Markus_Sch=3D**FCtz?=3D [schuhtib:: >> physik.tu-berlin.de**] >> Hello, >> >> I tried to calculate the second excited state of adamantane cation (opt >> and freq) in TDDFT ( # TD(root=3D2,NStates=3D40) b3lyp/cc-pvtz opt sym= =3Dloose). >> Unfortunately the calculation ended with >> >> 'You need to solve for more vectors in order to follow this state.' >> >> So I set the keyword for NStates first to 10 then to 25 and finally also >> to 40, but the message is the same. >> I tried another way: From a cis calculation I wanted to get the force >> contants using them for the TDDFT calculation. But the cis calculation a= lso >> ended with the message above (NStates=3D25). Is it useful to set NStates= much >> higher or is there another way to do the TDDFT calculation? >> >> By the way, I also tried a cis calculation (# CIS=3D(Root=3D2, NStates= =3D40) >> hf/cc-pvtz opt(calcFC) freq sym=3Dloose). This delivers the message >> >> 'Tx not orthogonal to T.' >> >> I couldn't find any solution for this problem. >> >> Regards, >> Markus >> >> Sorry, > > forgot to say I'm using Gaussian09. > > -- > Markus Sch=FCtz > Institut f=FCr Optik und Atomare Physik > AG Dopfer > Sekretariat EW 3-1 > Technische Universit=E4t Berlin > Hardenbergstra=DFe 36 > 10623 Berlin > > Tel +49 (0)30 314 29808 > > Raum EW 337 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel:_:gmail.com --f46d04478a6dea1e0f04b0986c0c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Markus,

I'm clearly not an expert on this... When you do the TDD= FT or CIS without optimizing any particular state are S1 and S2 close in en= ergy?=A0 of the same symmetry?=A0 It may be the case there could be a probl= em optimizing S2 when it is the same symmetry of S1.=A0 Is there a problem = optimizing S1?

My $0.02..

John McKelvey


O= n Mon, Oct 31, 2011 at 4:48 AM, Markus Sch=FCtz schuhtib=3D-=3Dphysik.tu-berlin.de <owner-chemistry:_:ccl.net> wrote:

Sent to CCL by: =3D?ISO-8859-15?Q?Markus_Sch=3DFCtz?=3D [schuhtib * = physik.tu-berlin.d= e]
Am 27.10.2011 19:05, schrieb Markus Sch=FCtz schuhtib!A!physik.tu-berlin.de:

Sent to CCL by: =3D?ISO-8859-15?Q?Markus_Sch=3DFCtz?=3D [schuhtib::<= a href=3D"http://physik.tu-berlin.de" target=3D"_blank">physik.tu-berlin.de= ]
Hello,

I tried to calculate the second excited state of adamantane cation (opt and= freq) in TDDFT ( # TD(root=3D2,NStates=3D40) b3lyp/cc-pvtz opt sym=3Dloose= ). Unfortunately the calculation ended with

'You need to solve for more vectors in order to follow this state.'=

So I set the keyword for NStates first to 10 then to 25 and finally also to= 40, but the message is the same.
I tried another way: From a cis calculation I wanted to get the force conta= nts using them for the TDDFT calculation. But the cis calculation also ende= d with the message above (NStates=3D25). Is it useful to set NStates much h= igher or is there another way to do the TDDFT calculation?

By the way, I also tried a cis calculation (# CIS=3D(Root=3D2, NStates=3D40= ) hf/cc-pvtz opt(calcFC) freq sym=3Dloose). This delivers the message

'Tx not orthogonal to T.'

I couldn't find any solution for this problem.

Regards,
Markus

Sorry,

forgot to say I'm using Gaussian09.

--
Markus Sch=FCtz
Institut f=FCr Optik und Atomare Physik
AG Dopfer
Sekretariat EW 3-1
Technische Universit=E4t Berlin
Hardenbergstra=DFe 36
10623 Berlin

Tel +49 (0)30 314 29808

Raum EW 337



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--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel:_:gmail.com
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