Hi Probably you do not define in your route section the correct basis set for metalsyou have to use pseudo=read in the route section. please see the instruction in gaussian.com about the ecp and basis sets for metals.
Regards
--- On Fri, 7/20/12, Bhupesh Kumar Mishra bhupesh_chem:_:rediffmail.com <owner-chemistry:+:ccl.net> wrote:
> From: Bhupesh Kumar Mishra bhupesh_chem:_:rediffmail.com <owner-chemistry:+:ccl.net>
Subject: CCL:G: Inquery about Gaussian Jobs Commond
To: "Rastegar, Sina " <sina_rastegar1979:+:yahoo.com>
Date: Friday, July 20, 2012, 6:42 AM
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Sent to CCL by: " Bhupesh Kumar Mishra" [bhupesh_chem]*[rediffmail.com]
Dear All,
I am researcher in field of computational chemistry. I want to optimized Au and Ag clustes using B3LYP/LANL2DZ basis set using Gaussian09. But it failed indicating an error of internal coordinates systems. I have tried many times with SCF=QC or opt(scf=maxcycles=300) but i could not get optimized geometriesand also NBO analysis. It will be very much fruitful if any one suggest me and specific commonds for route section in input file. Your response is eagerly awaited.
With best regards
Bhupesh Kr Mishra
bhupesh_chem _ rediffmail.com
Job: http://www.ccl.net/jobs --1665047788-856247147-1342803882:17819
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<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi <div>Probably you do not define in your route section the correct basis set for metals</div><div>you have to use pseudo=read in the route section. please see the instruction in gaussian.com about the ecp and basis sets for metals.</div><div><br></div><div>Regards<br><br>--- On <b>Fri, 7/20/12, Bhupesh Kumar Mishra bhupesh_chem:_:rediffmail.com <i><owner-chemistry:+:http://ccl.net" target="_blank">ccl.net></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Bhupesh Kumar Mishra bhupesh_chem:_:rediffmail.com <owner-chemistry:+:ccl.net><br>Subject: CCL:G: Inquery about Gaussian Jobs Commond<br>To: "Rastegar, Sina " <sina_rastegar1979:+:yahoo.com><br>Date: Friday, July 20, 2012, 6:42 AM<br><br><div class="plainMail"><br>Sent to CCL by: " Bhupesh Kumar Mishra"
[bhupesh_chem]*[rediffmail.com]<br>Dear All,<br>I am researcher in field of computational chemistry. I want to optimized Au and Ag clustes using B3LYP/LANL2DZ basis set using Gaussian09. But it failed indicating an error of internal coordinates systems. I have tried many times with SCF=QC or opt(scf=maxcycles=300) but i could not get optimized geometriesand also NBO analysis. It will be very much fruitful if any one suggest me and specific commonds for route section in input file. Your response is eagerly awaited.<br><br>With best regards<br>Bhupesh Kr Mishra<br>bhupesh_chem _ rediffmail.com<br><br><br><br>-= This is automatically added to each message by the mailing script =-<br>To recover the email address of the author of the message, please change<br>the strange characters on the top line to the :+: sign. You can also<br<br><br>E-mail to subscribers: <a ymailto="mailto:CHEMISTRY:+:ccl.net"
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