From owner-chemistry@ccl.net Mon Jun 25 07:01:00 2012 From: "indu kaul indu.chem.mind86*gmail.com" To: CCL Subject: CCL: Regarding geometry optimization of transition metal systems in NWChem Message-Id: <-47127-120625061217-5938-Go2tmmv4z0ex0XKpXuupvA]|[server.ccl.net> X-Original-From: "indu kaul" Date: Mon, 25 Jun 2012 06:12:16 -0400 Sent to CCL by: "indu kaul" [indu.chem.mind86^-^gmail.com] Hello everyone, Iam using Nwchem for the optimization of a transition metal anion named P2MoO11(-6)..iam trying to optimize its geometry.My input file is as follows:- title "p2mo11 structure optimization " start p2mo11-1 charge -6 geometry Mo -0.14586877 -0.29320989 -0.03967624 O 2.70389880 -0.29925153 -0.93452553 P 1.77761459 -1.59102752 -0.75200881 P 2.23659533 1.11073269 -0.33990637 O 2.89329416 1.54711245 0.93614980 O 2.19424286 2.27143334 -1.28910343 O 2.77192697 -1.76066761 0.35820070 O 2.11293488 -2.54698326 -1.85822259 O 0.33442811 -1.61507853 -0.34380014 O 0.46779381 1.24071761 0.36092273 O -0.42764276 0.16402932 -1.65259956 O 0.13591434 -0.75044809 1.57325784 O -1.46840586 0.65130165 0.45912887 O -1.17616166 -1.63067940 -0.23882692 end basis Mo library 3-21G P library 3-21G O library 3-21G end dft grid fine iterations 50 xc xpbe96 1.0 cpbe96 1.0 direct convergence energy 1e-7 convergence density 1e-4 SMEAR 0.001 end task dft optimize It terminates with an error :- 5:5:driver: task_gradient failed:: 0 (rank:5 hostname:compute-1-2.local pid:22917):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error related to the specified geometry ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ Can anyone please suggest me some corrections to make it run normally and error free. Thanks in advance Indu From owner-chemistry@ccl.net Mon Jun 25 09:24:01 2012 From: "=?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= gjgarcia=-=ujaen.es" To: CCL Subject: CCL: See Molecular orbitals shape to high layer in a ONIOM calculation Message-Id: <-47128-120625082538-6990-WLZe+C70y5bqVHAbWXc0fQ~~server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 25 Jun 2012 14:25:23 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Gregorio_Garc=EDa_Moreno?= [gjgarcia++ujaen.es] Hi all I'm working with ONIOM aproximation. From a TD calculation, I have the fchk file. I know the orbitals for those the transition takes place. I would like to view the shape of these orbitals involved in the excitations (of high layer), plotted inside the low layer. How I can localize these orbitals within the full set of orbitals (corresponding to low and high layers) Could anyone help me? Thanks in advance Gregorio -- Gregorio García Moreno Department of Physical and Analytical Chemistry University of Jaén From owner-chemistry@ccl.net Mon Jun 25 13:46:00 2012 From: "DeJong, Wibe A Wibe.DeJong(a)pnnl.gov" To: CCL Subject: CCL: Regarding geometry optimization of transition metal systems in NWChem Message-Id: <-47129-120625123215-15896-iqgVrjHLQolQb+nYzlVZIg:+:server.ccl.net> X-Original-From: "DeJong, Wibe A" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 25 Jun 2012 09:32:07 -0700 MIME-Version: 1.0 Sent to CCL by: "DeJong, Wibe A" [Wibe.DeJong^^pnnl.gov] Most likely your DFT energy calculation did not converge. These last few lines do not help much. Please check in your output and see if the DFT energy calculation converged. Bert -----Original Message----- > From: owner-chemistry+bert.dejong==pnl.gov[#]ccl.net [mailto:owner-chemistry+bert.dejong==pnl.gov[#]ccl.net] On Behalf Of indu kaul indu.chem.mind86*gmail.com Sent: Monday, June 25, 2012 3:12 AM To: DeJong, Wibe A Subject: CCL: Regarding geometry optimization of transition metal systems in NWChem Sent to CCL by: "indu kaul" [indu.chem.mind86^-^gmail.com] Hello everyone, Iam using Nwchem for the optimization of a transition metal anion named P2MoO11(-6)..iam trying to optimize its geometry.My input file is as follows:- title "p2mo11 structure optimization " start p2mo11-1 charge -6 geometry Mo -0.14586877 -0.29320989 -0.03967624 O 2.70389880 -0.29925153 -0.93452553 P 1.77761459 -1.59102752 -0.75200881 P 2.23659533 1.11073269 -0.33990637 O 2.89329416 1.54711245 0.93614980 O 2.19424286 2.27143334 -1.28910343 O 2.77192697 -1.76066761 0.35820070 O 2.11293488 -2.54698326 -1.85822259 O 0.33442811 -1.61507853 -0.34380014 O 0.46779381 1.24071761 0.36092273 O -0.42764276 0.16402932 -1.65259956 O 0.13591434 -0.75044809 1.57325784 O -1.46840586 0.65130165 0.45912887 O -1.17616166 -1.63067940 -0.23882692 end basis Mo library 3-21G P library 3-21G O library 3-21G end dft grid fine iterations 50 xc xpbe96 1.0 cpbe96 1.0 direct convergence energy 1e-7 convergence density 1e-4 SMEAR 0.001 end task dft optimize It terminates with an error :- 5:5:driver: task_gradient failed:: 0 (rank:5 hostname:compute-1-2.local pid:22917):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error related to the specified geometry ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ Can anyone please suggest me some corrections to make it run normally and error free. Thanks in advance Induhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Jun 25 17:41:01 2012 From: "Eric Scerri scerri_-_chem.ucla.edu" To: CCL Subject: CCL:G: The aufbau principle in teaching chemistry Message-Id: <-47130-120625110901-16279-0gM3Dsa5f7bY7s/Q1yRB7A*server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-451--595002476 Date: Mon, 25 Jun 2012 08:08:53 -0700 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Eric Scerri [scerri:_:chem.ucla.edu] --Apple-Mail-451--595002476 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii > Dear Colleagues, >=20 > I have a blog on the question of using the aufbau to 'predict' and = teach electronic configurations of atoms at, >=20 > http://ericscerri.blogspot.com/ >=20 > and would be interested in hearing comments on it. >=20 > all the best > eric scerri > UCLA >=20 > ______________________________________________________ =20 ericscerri.com On Twitter: =20 https://twitter.com/#!/ericscerri --Apple-Mail-451--595002476 Content-Type: multipart/related; type="text/html"; boundary=Apple-Mail-452--595002475 --Apple-Mail-452--595002475 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii
Dear Colleagues,
I have a blog on the question of using the aufbau to = 'predict' and teach electronic configurations of atoms = at,




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