From owner-chemistry@ccl.net Tue Sep 20 02:27:00 2011 From: "Eli Lam elizabeth.shlam:_:gmail.com" To: CCL Subject: CCL: Chem Software Message-Id: <-45482-110920022536-3361-SOlhkB9P9WCppU8pgEe8Qw=server.ccl.net> X-Original-From: "Eli Lam" Date: Tue, 20 Sep 2011 02:25:33 -0400 Sent to CCL by: "Eli Lam" [elizabeth.shlam**gmail.com] Dear CCLers, Hi! I'm currently exploring computational softwares for excited state calculations and would like to ask for advice if there's any suitable software particularly study phosphorescence and spin-orbit coupling of organometallic molecules? Plus, I've heard about ADF and Turbomole seem to be quite good computational softwares. May I ask if there's a little summary or comparison between these two softwares? Or any good software recommended? Thank you so much! Eli From owner-chemistry@ccl.net Tue Sep 20 14:03:00 2011 From: "John McKelvey jmmckel/a\gmail.com" To: CCL Subject: CCL: Chem Software Message-Id: <-45483-110920084833-6747-MZ732kqUyE/FTta659nByA{:}server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=bcaec5215b29d19a8204ad5edf0f Date: Tue, 20 Sep 2011 08:48:20 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel,+,gmail.com] --bcaec5215b29d19a8204ad5edf0f Content-Type: text/plain; charset=ISO-8859-1 Eli, You might also consider ORCA for SOC and ES geometries. It is free to academics. To learn more about it you can download the documentation after registering. John McKelvey On Tue, Sep 20, 2011 at 2:25 AM, Eli Lam elizabeth.shlam:_:gmail.com < owner-chemistry+*+ccl.net> wrote: > > Sent to CCL by: "Eli Lam" [elizabeth.shlam**gmail.com] > Dear CCLers, > > Hi! I'm currently exploring computational softwares for excited state > calculations and would like to ask for advice if there's any suitable > software particularly study phosphorescence and spin-orbit coupling of > organometallic molecules? > Plus, I've heard about ADF and Turbomole seem to be quite good > computational softwares. May I ask if there's a little summary or > comparison between these two softwares? Or any good software recommended? > > Thank you so much! > Eli> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel+*+gmail.com --bcaec5215b29d19a8204ad5edf0f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Eli,

You might also consider ORCA for SOC and ES geometries.=A0 It i= s free to academics.=A0 To learn more about it you can download the documen= tation after registering.=A0

John McKelvey

On Tue, Sep 20, 2011 at 2:25 AM, Eli Lam elizabeth.shlam:_:gmail.com <owner-chemistry+*+ccl.net> wrote:

Sent to CCL by: "Eli =A0Lam" [elizabeth.shlam**gmail.com]
Dear CCLers,

Hi! =A0I'm currently exploring computational softwares for excited stat= e calculations and would like to ask for advice if there's any suitable= software particularly study phosphorescence and spin-orbit coupling of org= anometallic molecules?
Plus, I've heard about ADF and Turbomole seem to be quite good computat= ional softwares. =A0May I ask if there's a little summary or comparison= between these two softwares? =A0Or any good software recommended?

Thank you so much!
Eli



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY+*+ccl.net or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST+*+ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net<= /span>=

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt<= /span>=

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel+*+gmail.com
--bcaec5215b29d19a8204ad5edf0f-- From owner-chemistry@ccl.net Tue Sep 20 20:57:00 2011 From: "Liz L eli_lsh]![yahoo.com.hk" To: CCL Subject: CCL: GAMESS queries Message-Id: <-45484-110920121008-1496-XF4pxY5lL6qDWJ/X00zYDw*server.ccl.net> X-Original-From: "Liz L" Date: Tue, 20 Sep 2011 12:10:04 -0400 Sent to CCL by: "Liz L" [eli_lsh(0)yahoo.com.hk] Hi all, I'm following the instructions in http://www.somewhereville.com/?p=24 for establishing external basis set file in running GAMESS. However, I kept getting the error message: *** ELEMENT "^*^*" BASIS "MIXEDBAS" WAS NOT FOUND IN THE EXTERNAL BASIS FILE *** even though I've double checked with the EXTFILE.txt and use $BASIS EXTFIL=.TRUE. GBASIS=MIXEDBAS $END in the input file. Please if anyone can advise? Thanks so much! Liz