CCL:G: Convert out-file to chk-file
- From: ~~ yahoo.com>
- Subject: CCL:G: Convert out-file to chk-file
- Date: Sun, 4 Apr 2010 21:34:09 -0700 (PDT)
Hi,
If you have Gaussian Soft. then you can find the molecular system together with
all other parameters, route section, etc. in the out file. So you can do the
simulation again to create .chk- file you need.
I hope this helps.
Regards,
________________________________
> From: Pavel DUB pavel.dub(-)lcc-toulouse.fr <owner-chemistry,ccl.net>
To: "yahoo.com>
Sent: Sun, April 4, 2010 10:14:20 PM
Subject: CCL: Convert out-file to chk-file
Sent to CCL by: "Pavel DUB" [pavel.dub**lcc-toulouse.fr]
Hello!
I need to calculate thermoparameters at 423K and for this I need to use freqchk
option via the original chk-file. Unfortunetely, I have only the out-files. Is
it possible to generate chk-files somehow?
Thank you
Pavel DUB, PhD, CNRS, Francehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt--0-366495115-1270442049=:62179
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style="font-family:times new roman,new
york,times,serif;font-size:12pt"><div>Hi,<br>If you have
Gaussian Soft. then you can find the molecular system together with all other
parameters, route section, etc. in the out file. So you can do the simulation
again to create .chk- file you need.<br><br>I hope this
helps.<br>Regards,<br><br></div><div
style="font-family: times new roman,new york,times,serif; font-size:
12pt;"><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> Pavel DUB
pavel.dub(-)lcc-toulouse.fr
<owner-chemistry,ccl.net><br><b><span
style="font-weight: bold;">To:</span></b>
" "
<ahoo.com><br><b><span
style="font-weight: bold;">Sent:</span></b> Sun, April
4, 2010 10:14:20
PM<br><b><span style="font-weight:
bold;">Subject:</span></b> CCL: Convert out-file to
chk-file<br></font><br>
<br>Sent to CCL by: "Pavel DUB"
[pavel.dub**lcc-toulouse.fr]<br>Hello!<br>I need to calculate
thermoparameters at 423K and for this I need to use freqchk option via the
original chk-file. Unfortunetely, I have only the out-files. Is it possible to
generate chk-files somehow?<br>Thank you<br>Pavel DUB, PhD, CNRS,
France<br><br><br><br<br<br<br<br><br>E-mail
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