From owner-chemistry@ccl.net Thu Mar 17 02:21:00 2016 From: "navjot navu1989mann(_)gmail.com" To: CCL Subject: CCL:G: regarding excited state optimization Message-Id: <-52114-160317022004-1684-JdEofWK97pHpj+EOCJF4Lg]~[server.ccl.net> X-Original-From: navjot Content-Type: multipart/alternative; boundary=001a114415f4b5d6b6052e389eef Date: Thu, 17 Mar 2016 11:49:59 +0530 MIME-Version: 1.0 Sent to CCL by: navjot [navu1989mann{=}gmail.com] --001a114415f4b5d6b6052e389eef Content-Type: text/plain; charset=UTF-8 Respected sir, I am working with vanadium oxide clusters. V4O10 cluster in its ground state optimized by using TZVP/B3LYP in gaussian 09 suit of program. Now, I want to optimize first excited state of V4O10 cluster. I had already tried by using TDSCF and CIS but my job didn"t get converge. Further by using this excited state i need to explore the PES for reaction of V4O10 +C6H6. Please help to to give proper input for this job.. I shall be very thankful for this act of kindness. With regards Navjot Kaur Dept of chemistry Panjab university Chandigarh --001a114415f4b5d6b6052e389eef Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Respected sir,=
=C2=A0 =C2=A0 =C2=A0 =C2=A0 I am working with vanadium oxide clusters.= =C2=A0V4O10 cluster in its ground state optimized by using TZVP/B3LYP in ga= ussian 09 suit of program. Now, I want to optimize first excited state of V= 4O10 cluster. I had already tried by using TDSCF and CIS but my job didn&qu= ot;t get converge. Further by using this excited state i need to explore th= e PES for reaction of V4O10 +C6H6. Please help to to give proper input for = this job.. I shall be very thankful for this act of kindness.
With regards
Navjot Kaur
Dept of chemistry<= /div>
Panjab university=C2=A0
Chandigarh

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