CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
- From: DIEGOI GOMEZ <darkego21++yahoo.com>
- Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for
iodine...
- Date: Mon, 6 Dec 2010 12:11:08 -0800 (PST)
Hello!
To add the ECP to the particular atom in GAUSSIAN0X (X= 3 or 9), as addition to
the basis set which will describe the valence electrons (first part of the the
aug-cc-pVXZ-PP in EMLS called by the GEN keyword) you have to add the keyword
"Pseudo=read" and write the particular ECP (as the 'identifier word,
for
instance LanL2DZ, or explicitly in the appropriated format as the EMLS - see
http://www.nd.edu/~wschnei1/Courses/CBE_547/g03_man/g_ur/k_pseudo.htm
or the
GAUSSIAN09 manual-).
In the EMLS basis set the ECP description starts with
I 0
I-ECP 4 28
Otherwise, despite the calculation finished without errors apparently, you will
obtain wrong results...
I guess that the wrong results arise from the bad description of the atom which
is supposed to take an ECP for the core eletrons.
In other words, GAUSSIAN doesn't assign the ECP to the atom if the
"Pseudo=read"
keywords are not present, but the calculation run...
Regards..
D.G.
________________________________
> From: Grant Hill jghill(0)wsu.edu <owner-chemistry_-_ccl.net>
To: "Gomez, Diego Armando " <darkego21_-_yahoo.com>
Sent: Mon, December 6, 2010 7:18:31 PM
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
Sent to CCL by: Grant Hill [jghill::wsu.edu]
On 6 Dec 2010, at 17:10, Roy Jensen JensenRH _ MacEwan.ca wrote:
> Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly?
Yes, they're not an all electron set and from your mail I suspect that you're
not using them with an ECP (the PP part of the abbreviation is
pseudo-potential). I'm surprised they do as well as you report.
I can't comprehend that Gaussian won't let you specify a general basis set / ECP
combo. This functionality is surely there somewhere.
HTH,
Granthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt--0-76625864-1291666268=:54795
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style="font-family:arial,helvetica,sans-serif;font-size:10pt"><div>Hello!<br><br><span>To
add the ECP to the particular atom in GAUSSIAN0X (X= 3 or 9), as addition to the
basis set which will describe the valence electrons (first part of the
the aug-cc-pVXZ-PP in EMLS called by the GEN keyword) you have to add the
keyword "Pseudo=read" and write the particular ECP (as the 'identifier
word, for instance LanL2DZ, or explicitly in the
appropriated format as the EMLS - see
<a target="_blank" href="http://www.nd.edu/%7Ewschnei1/Courses/CBE_547/g03_man/g_ur/k_pseudo.htm";>http://www.nd.edu/~wschnei1/Courses/CBE_547/g03_man/g_ur/k_pseudo.htm</a>
or
the GAUSSIAN09 manual-).</span><br><br>In the EMLS basis set
the ECP description starts with<br><pre style="font-family:
Courier,fixed; margin-left: 10px;">I 0<br>I-ECP 4
28<br></pre>Otherwise, despite the calculation finished without
errors apparently, you will obtain wrong results...<br>I guess that the
wrong results arise from the bad description of the atom which is supposed to
take an ECP for the core eletrons.<br><br>In other words, GAUSSIAN
doesn't assign the ECP to the atom if the "Pseudo=read" keywords are
not present, but the calculation
run...<br><br>Regards..<br><br>D.G.<br><br><br><br><br></div><div
style="font-family: arial,helvetica,sans-serif; font-size:
10pt;"><br><div style="font-family:
arial,helvetica,sans-serif; font-size: 13px;"><font
face="Tahoma" size="2"><hr
size="1"><b><span style="font-weight:
bold;">From:</span></b> Grant Hill jghill(0)wsu.edu
<owner-chemistry_-_ccl.net><br><b><span
style="font-weight:
bold;">To:</span></b> "Gomez, Diego Armando "
<darkego21_-_yahoo.com><br><b><span
style="font-weight: bold;">Sent:</span></b> Mon,
December 6, 2010 7:18:31 PM<br><b><span style="font-weight:
bold;">Subject:</span></b> CCL:G: problem with
aug-cc-pVxZ-PP basis sets for iodine...<br></font><br>
<br>Sent to CCL by: Grant Hill [jghill::<a target="_blank"
href="http://wsu.edu";>wsu.edu</a>]<br><br>On 6 Dec
2010, at 17:10, Roy Jensen JensenRH _ <a target="_blank"
href="http://MacEwan.ca";>MacEwan.ca</a>
wrote:<br><br>> Anyone have any idea why the aug-cc-pVxZ-PP
basis sets do so poorly?<br><br>Yes, they're not an all electron set
and from your mail I suspect that you're not using them with an ECP (the PP part
of the abbreviation is pseudo-potential). I'm surprised they do as well as you
report.<br><br>I can't comprehend that Gaussian won't let you
specify a general basis set / ECP combo. This functionality is surely there
somewhere.<br><br>HTH,<br><br>Grant<br><br><br><br<br<br<br<br><br>E-mail
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