CCL:G: regarding excited state calculations
- From: "navjot kaur mann"
<navu1989mann-x-gmail.com>
- Subject: CCL:G: regarding excited state calculations
- Date: Mon, 7 Mar 2016 23:35:37 -0500
Sent to CCL by: "navjot kaur mann" [navu1989mann,,gmail.com]
> "Wojciech Kolodziejczyk dziecial,+,icnanotox.org" wrote:
>
> Sent to CCL by: Wojciech Kolodziejczyk [dziecial,icnanotox.org]
> --001a11354af04ee46c052d3cd1ec
> Content-Type: text/plain; charset=UTF-8
>
> Hi,
> Could tyou tell us more? What program, what method (exact), what basis
> sets? Did you optimize your molecule before or you optimize it with TDDFT
> methods?
>
> Wojciech Kolodziejczyk
> Interdisciplinary Center for Nanotoxicity
> Jackson, MS
>
> 2016-03-04 8:59 GMT-06:00 Yingbin Ge yingbin.ge~~gmail.com <
> owner-chemistry**ccl.net>:
>
> > Which software are you using?
> > Would you show us your input file?
> > Yingbin
> >
> >
> > On Thursday, March 3, 2016, navjot navu1989mann:gmail.com <
> > owner-chemistry|*|ccl.net> wrote:
> >
> >> Dear Sir,
> >>
> >> I am working with transition metal oxide clusters. I want to
> >> optimize the first excited state of V4O10 cluster. i had tried by
using
CIS
> >> and TDDFT methods but my job didn't get completed. it doesn't
converge.
> >> kindly help me that how to get proper input for this job.
> >>
> >> With regards
> >> Navjot kaur
> >>
> >
>
> --001a11354af04ee46c052d3cd1ec
> Content-Type: text/html; charset=UTF-8
> Content-Transfer-Encoding: quoted-printable
>
> <div
dir=3D"ltr"><div><div><div><div><div>Hi,<br></div>Could
tyou tell us m=
> ore? What program, what method (exact), what basis sets? Did you optimize
y=
> our molecule before or you optimize it with TDDFT
methods?<br></div><br></d=
> iv>Wojciech Kolodziejczyk<br></div>Interdisciplinary Center
for Nanotoxicit=
> y<br></div>Jackson, MS<br></div><div
class=3D"gmail_extra"><br><div class=
> =3D"gmail_quote">2016-03-04 8:59 GMT-06:00 Yingbin Ge <a
href=3D"http://yin=
> gbin.ge">yingbin.ge</a>~~<a href=3D"http://gmail.com";>gmail.com</a> <span d=
> ir=3D"ltr"><<a href=3D"mailto:owner-chemistry**ccl.net";
target=3D"_blank"=
>
>owner-chemistry**ccl.net</a>></span>:<br><blockquote
class=3D"gmail_quot=
> e" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc
solid;padding-left:1ex">=
> Which software are you using?<div>Would you show us your input
file?</div><=
> div>Yingbin<div><div
class=3D"h5"><span></span><br><br>On
Thursday, March 3=
> , 2016, navjot navu1989mann:<a href=3D"http://gmail.com";
target=3D"_blank">=
> gmail.com</a> <<a href=3D"mailto:owner-chemistry%7C*%7Cccl.net"; target=
> =3D"_blank">owner-chemistry|*|ccl.net</a>>
wrote:<br><blockquote class=
> =3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px
#ccc solid;padd=
> ing-left:1ex"><div dir=3D"ltr">Dear
Sir,=C2=A0<div>=C2=A0 =C2=A0 =C2=A0 =C2=
> =A0</div><div>=C2=A0 =C2=A0 =C2=A0 I am working with transition
metal oxide=
> clusters. I want to optimize the first excited state of V4O10 cluster. i
h=
> ad tried by using CIS and TDDFT methods but my job didn't get
completed=
> . it doesn't converge. kindly help me that how to get proper input
for =
> this job.</div><div><br></div><div>With
regards</div><div>Navjot kaur</div>=
> </div>
> </blockquote></div></div></div>
> </blockquote></div><br></div>
>
> --001a11354af04ee46c052d3cd1ec--
>
> yes i already optimize v4o10 in ground state at tzvp/b3lyp in gaussian 09.
now i want to optimize its first excited state.