From owner-chemistry@ccl.net Tue Jan 3 10:55:01 2006 From: "Arvydas Tamulis tamulis+/-mserv.itpa.lt" To: CCL Subject: CCL: Does exist electron density in excited states in ORCA? Message-Id: <-30416-060103104336-4025-OoIpRCYDyQjqxEv0hjNetg]![server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Tue, 3 Jan 2006 16:52:41 +0200 (EET) MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis(!)mserv.itpa.lt] Dear Colleagues, We are users of F. Neese developed ORCA an ab initio, DFT and Semiempirical electronic structure package. I have question: Do electron density and charges on atoms are calculating in excited states in ORCA during TD-DFT calculations? Maybe you have calculated electron charge tunneling from electrondonor to electronacceptor using TD-DFT in ORCA? How correct are calculated electron tunneling results comparing with experiments? Do information concerning electron density in excited states is in ORCA program generating *.gbw file? Best regards, Arvydas Tamulis From owner-chemistry@ccl.net Tue Jan 3 12:34:00 2006 From: "Grant Hill hilljg a cardiff.ac.uk" To: CCL Subject: CCL:G: Gaussian compile on SUSE 10.0 Message-Id: <-30417-060103111248-32109-HUxe212LcWIrK3mOVXVbIA_-_server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Tue, 03 Jan 2006 15:34:40 +0000 Mime-Version: 1.0 Sent to CCL by: Grant Hill [hilljg_-_cardiff.ac.uk] Hi, First off, apologies to those who hate Gaussian support posts. I'm trying to compile Gaussian 03 (C02) on SUSE 10.0 with PGI 6 on a EM64T xeon machine. The compile fails when it gets to building ml0.f with the following error (snipped to get message size down): pgf77 -i8 '-mcmodel=medium' -mp -O2 -tp k8-64 -Mreentrant -Mrecursive -Mnosave -Minfo -Mneginfo -time -fast -Munroll -Mvect=assoc,recog,cachesize:1048576 -g -o g03 ml0.o util.a /usr/lib/libgoto_prescott64p-r1.00.so -lm -lc util.a(chain.o): In function `chain_': chain.f:(.text+0x24f): undefined reference to `intowp_' chain.f:(.text+0x2ad): undefined reference to `intowp_' chain.f:(.text+0x527): undefined reference to `intowp_' chain.f:(.text+0x5ba): undefined reference to `intowp_' chain.f:(.text+0x92f): undefined reference to `ntstat_' chain.f:(.text+0x9aa): undefined reference to `ntstat_' chain.f:(.text+0xa25): undefined reference to `ntstat_' chain.f:(.text+0xaa0): undefined reference to `ntstat_' chain.f:(.text+0xabf): undefined reference to `ntrclo_' chain.f:(.text+0xb1b): undefined reference to `ntstat_' chain.f:(.text+0xb37): undefined reference to `ntrclo_' util.a(fclose.o): In function `fclose_': I've changed the cachesize file to give the correct value, and pointed at a different BLAS lib, but thats all that I have changed from the default makefiles. Any ideas? Thanks in advance, Grant Hill From owner-chemistry@ccl.net Tue Jan 3 13:09:01 2006 From: "Florent Louis florent.louis(~)univ-lille1.fr" To: CCL Subject: CCL: Calculations with heavy atoms Message-Id: <-30418-060103102336-32741-DvEGgJYaFwvd93ROUU44Vw*|*server.ccl.net> X-Original-From: "Florent Louis" Sent to CCL by: "Florent Louis" [florent.louis]![univ-lille1.fr] Firstly, I wish all users an happy new year 2006. I have to perform gas-phase calculations (thermochemistry) with compounds containing heavy atoms like Cesium. What are the best methodologies (semi-empirical, ab initio, DFT, choice of the basis set or pseudopotential, treatment of the relativistic problem) and softwares ? I will be glad to receive any comments or feedback about it. Thanks, Sincerely Dr Florent LOUIS From owner-chemistry@ccl.net Tue Jan 3 14:30:00 2006 From: "Jamal Uddin uddin,+,rice.edu" To: CCL Subject: CCL:G: Calculations with heavy atoms Message-Id: <-30419-060103134952-2788-xG+9ooz9j38bBiBSkQkbOA*o*server.ccl.net> X-Original-From: "Jamal Uddin" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 3 Jan 2006 12:49:44 -0600 MIME-Version: 1.0 Sent to CCL by: "Jamal Uddin" [uddin[a]rice.edu] Gas-phase calculations with atoms like Cesium? I would *prefer*: Method: Hybrid-DFT ECP: Stuttgart basis sets with relativistic small-core pseudopotential Software: Gaussian 03 Sincerely, Jamal Uddin -----Original Message----- > From: owner-chemistry[*]ccl.net [mailto:owner-chemistry[*]ccl.net] Sent: Tuesday, January 03, 2006 12:22 PM To: UDDIN, JAMAL Subject: CCL: Calculations with heavy atoms Sent to CCL by: "Florent Louis" [florent.louis]![univ-lille1.fr] Firstly, I wish all users an happy new year 2006. I have to perform gas-phase calculations (thermochemistry) with compounds containing heavy atoms like Cesium. What are the best methodologies (semi-empirical, ab initio, DFT, choice of the basis set or pseudopotential, treatment of the relativistic problem) and softwares ? I will be glad to receive any comments or feedback about it. Thanks, Sincerely Dr Florent LOUIShttp://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 Tue Jan 3 19:57:00 2006 From: "Wang Yang yangwang2008(a)gmail.com" To: CCL Subject: CCL:G: Error in Gaussian's NBO calculations Message-Id: <-30420-060103195445-10859-eKLzqCqaeXDaQnLOvzpcUA|-|server.ccl.net> X-Original-From: Wang Yang Content-Type: multipart/alternative; boundary="----=_Part_158_27406257.1136336045928" Date: Wed, 4 Jan 2006 08:54:05 +0800 MIME-Version: 1.0 Sent to CCL by: Wang Yang [yangwang2008\a/gmail.com] ------=_Part_158_27406257.1136336045928 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi all, I have tried to perform NBO calculations by using the Gaussian98/03's NBO program (version 3.1) at the B3LYP/6-311+G** level. Unfortunately, the link 607 exited with error as follows: WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C13 1 low occupancy (<1.9990e) core orbital found on C14 1 low occupancy (<1.9990e) core orbital found on C15 1 low occupancy (<1.9990e) core orbital found on C16 1 low occupancy (<1.9990e) core orbital found on C17 1 low occupancy (<1.9990e) core orbital found on B18 1 low occupancy (<1.9990e) core orbital found on B19 1 low occupancy (<1.9990e) core orbital found on B20 1 low occupancy (<1.9990e) core orbital found on B21 --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 322 has been relabelled BD Unable to label the NBOs properly: 42 unstarred orbitals 41 occupied orbitals Error Error termination via Lnk1e in /usr/local/g03/l607.exe at Wed Jan 4 23:32:51 2006. Job cpu time: 0 days 0 hours 4 minutes 52.2 seconds. Has anybody encountered similar problem? Could anyone tell me what's th= e reason that causes such an error and how to crack it? Note that the molecul= e I calculated is a non-classical structure containing a hypercoodinate carbo= n atom and thus would be strongly delocalized. A similar isomer was calculate= d successfully by the Gaussian98/03's NBO program and no error was found. So = I guess maybe Gaussian98/03's NBO3.1 is not able to handle the former molecule. In addition, in spite of the error, many useful results (such as natural populations, Wiberg bond index, etc.) have been output before the error and I want to know if these results are reliable. Thank you! -- Yang Wang Department of Chemistry, Beijing Normal University, Beijing, China 100875 TEL: 86-10-5880-1456 FAX: 86-10-5880-2075 EMAIL: yangwang2008- -gmail.com WEB SITE: http://202.112.86.128/studentspace/aqyw/ ------=_Part_158_27406257.1136336045928 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hi all,

    I have tried to perform NBO calculations = by using the Gaussian98/03's NBO program (version 3.1) at the B3LYP/6-311+G= ** level. Unfortunately, the link 607 exited with error as follows:

=  WARNING:  1 low occupancy (< 1.9990e) core orbital  found on  C 2
    &= nbsp;      1 low occupancy (<1.9990e) core orbi= tal  found on  C 3
       &= nbsp;   1 low occupancy (<1.9990e) core orbital  found on=   C13
           = 1 low occupancy (<1.9990e ) core orbital  found on  C14
     &n= bsp;     1 low occupancy (<1.9990e) core orbital&nbs= p; found on  C15
        &n= bsp;  1 low occupancy (<1.9990e) core orbital  found on  = C16
           1 low o= ccupancy (<1.9990e) core orbital  found on  C17
           1 low occu= pancy (<1.9990e) core orbital  found on  B18
  &n= bsp;        1 low occupancy (<1.9990e= ) core orbital  found on  B19
     &n= bsp;     1 low occupancy (<1.9990e) core orbital&nbs= p; found on  B20
        &n= bsp;  1 low occupancy (< 1.9990e) core orbital  found on  B21

   &nb= sp;       --- Apparent excited state configur= ation ---
 The following "inverted" NBO labels reflect th= e actual hybrid overlap:

       &= nbsp;         NBO 322 has been rela= belled BD

 Unable to label the NBOs properly:  42 unstarred orbital= s
           &nbs= p;            &= nbsp;            41 = occupied orbitals
 Error
 Error termination via Lnk1e in /u= sr/local/g03/l607.exe at Wed Jan  4 23:32:51 2006.
 Job cpu time:  0 days  0 hours  4 minutes 52.2 sec= onds.

    Has anybody encountered similar problem? Co= uld anyone tell me what's the reason that causes such an error and how to c= rack it? Note that the molecule I calculated is a non-classical structure c= ontaining a hypercoodinate carbon atom and thus would be strongly delocaliz= ed. A similar isomer was calculated successfully by the Gaussian98/03's NBO= program and no error was found. So I guess maybe Gaussian98/03's=20 NBO3.1 is not able to handle the former molecule. In addition, in spite of = the error, many useful results (such as natural populations, Wiberg bond in= dex, etc.) have been output before the error and I want to know if these re= sults are reliable.

Thank you!


--
Yang Wang

Departm= ent of Chemistry,
Beijing Normal University, Beijing, China 100875
TE= L: 86-10-5880-1456
FAX: 86-10-5880-2075
EMAIL: yangwang2008- -gmail.com
WEB SITE: http://202.112.86.128/studentspace/aqyw/
------=_Part_158_27406257.1136336045928--