From owner-chemistry@ccl.net Sat Nov 9 06:00:00 2013
From: "gurpreetkaur::iisermohali.ac.in" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: problem while running job
Message-Id: <-49323-131109051944-4763-Go942pWPEeM5HAoEDcCZIA|-|server.ccl.net>
X-Original-From: gurpreetkaur ~ iisermohali.ac.in
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Date: Sat, 9 Nov 2013 15:49:33 +0530
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Sent to CCL by: gurpreetkaur++iisermohali.ac.in
Dear Jim,
I have not tried that, i will see it.
>
> Sent to CCL by: "Jim Kress" [ccl_nospam:_:kressworks.com]
> Did you try:
>
> http://www.gaussian.com/g_tech/1.htm
>
> ?
>
> Jim
>
> -----Original Message-----
>> From: owner-chemistry+ccl_nospam==kressworks.com{:}ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com{:}ccl.net] On Behalf Of
> gurpreetkaur-x-iisermohali.ac.in
> Sent: Friday, November 08, 2013 4:30 AM
> To: Kress, Jim
> Subject: CCL:G: problem while running job
>
>
> Sent to CCL by: gurpreetkaur^^iisermohali.ac.in Dear Dave Close, Thanks
> for
> your reply. I have done same type of calculations on a similar system, but
> have never got this kind of error. I am using Gaussian09 on windows on a
> computer with 16GB RAM, 500GB hard disk and i5 processor.
>
>>
>> Sent to CCL by: "Close, David M." [CLOSED*mail.etsu.edu]
>> Gurpreet:
>> What this message is telling you is that the MP2 calculations take
>> an enormous amount of temporary disk space during the calculations.
>> You can see in the error message that you have exceeded this limit.
>> You do not say what program you are using, or what type of computer
>> you are using. This problem has been discussed on the CCL list. The
>> solution depends on the software and the hardware.
>> Regards, Dave Close.
>>
>> -----Original Message-----
>>> From: owner-chemistry+closed==etsu.edu:-:ccl.net
>>> [mailto:owner-chemistry+closed==etsu.edu:-:ccl.net] On Behalf Of
>>> Gurpreet Kaur gurpreetkaur],[iisermohali.ac.in
>> Sent: Tuesday, November 05, 2013 6:43 AM
>> To: Close, David M.
>> Subject: CCL: problem while running job
>>
>>
>> Sent to CCL by: "Gurpreet Kaur" [gurpreetkaur-.-iisermohali.ac.in]
>> Disk-based method using OVN memory for 8 occupieds at a time.
>> Estimated scratch disk usage= 1778589824 words.
>> Actual scratch disk usage= 1651100800 words.
>> JobTyp=1 Pass 1: I= 1 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=F.
>> BNAloc error: IScrX=19998 has length= 992742400 needs 993564672.
>> LAS= 658358400 NZItms= 658358400 IntFul= -1
>> NCl= 6 LBuc= 1048064 NBucs= 942
>> NDBuc= 698708 LASCl= 658358400 NPass= 1
>> LW1= 115941800 LW2= 132756630
>> Error termination via Lnk1e in C:\G09W\l906.exe at Tue Nov 05
>> 16:12:52 2013.
>>
>> This message is appearing when I am trying to calculate single point
>> energy, My input file is
>> %nprocshared=4
>> %mem=1GB
>> # mp2/6-31+g(d) geom=connectivity counterpoise=2
>> output=wfnhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.cc
>> l.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp://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 Sat Nov 9 20:00:00 2013
From: "Hamid Shojaei Shojaei81..gmail.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: Differences between theoretical and experimental torsion angles
Message-Id: <-49324-131109195801-19472-c5Z40KlQz1StAHXubqT1RA * server.ccl.net>
X-Original-From: "Hamid Shojaei" <Shojaei81##gmail.com>
Date: Sat, 9 Nov 2013 19:58:00 -0500
Sent to CCL by: "Hamid Shojaei" [Shojaei81-#-gmail.com]
Dear All,
I do some structural calculations but I see big differences between theoretical
and experimental torsion angles.
Torsion angle Experimental Theoretical
N(2)C(2)C(3)C(8) 175.1 -175.965
O(1)C(2)C(3)C(4) 178.94 -177.005
C(8)C(3)C(4)N(3) 177.0 179.837
C(2)C(3)C(4)C(5) 178.73 -177.808
C(31)N(3)C(4)C(3) 174.2 169.686
C(4)N(3)C(31)C(32) 91.0 138.193
Any idea explaining such a differences is highly appreciated.
From owner-chemistry@ccl.net Sat Nov 9 21:48:00 2013
From: "Susi Lehtola susi.lehtola _ alumni.helsinki.fi" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Differences between theoretical and experimental torsion angles
Message-Id: <-49325-131109212841-21159-tUGsUc0aUSw9eHcYF7bTbA++server.ccl.net>
X-Original-From: Susi Lehtola <susi.lehtola[]alumni.helsinki.fi>
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Date: Sun, 10 Nov 2013 04:28:33 +0200
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Sent to CCL by: Susi Lehtola [susi.lehtola^alumni.helsinki.fi]
On Sat, 9 Nov 2013 19:58:00 -0500
"Hamid Shojaei Shojaei81..gmail.com" <owner-chemistry.++.ccl.net> wrote:
>
> Sent to CCL by: "Hamid Shojaei" [Shojaei81-#-gmail.com]
> Dear All,
>
> I do some structural calculations but I see big differences between theoretical
> and experimental torsion angles.
>
> Torsion angle Experimental Theoretical
> N(2)C(2)C(3)C(8) 175.1 -175.965
> O(1)C(2)C(3)C(4) 178.94 -177.005
> C(8)C(3)C(4)N(3) 177.0 179.837
> C(2)C(3)C(4)C(5) 178.73 -177.808
> C(31)N(3)C(4)C(3) 174.2 169.686
> C(4)N(3)C(31)C(32) 91.0 138.193
>
>
> Any idea explaining such a differences is highly appreciated.
You don't mention anything about the level of theory or the basis set
used, which would be paramount to determine if your calculations are
correct. Also knowing something about the system could be of used.
But, there's probably a very simple explanation - you are really
comparing two different systems: the experiment and calculations are on
two different conformers. Redo the structural optimization, but change
the starting point to be more similar to the experimental geometry.
--
---------------------------------------------------------------
Mr. Susi Lehtola, PhD Research Associate
susi.lehtola.++.alumni.helsinki.fi Department of Applied Physics
http://www.helsinki.fi/~jzlehtol Aalto University
Finland
---------------------------------------------------------------
Susi Lehtola, FT Tutkijatohtori
susi.lehtola.++.alumni.helsinki.fi Fysiikan laitos
http://www.helsinki.fi/~jzlehtol Aalto-yliopisto
---------------------------------------------------------------
From owner-chemistry@ccl.net Sat Nov 9 23:11:01 2013
From: "Hugo Alejandro Jimenez Vazquez hjimenez[*]woodward.encb.ipn.mx" <owner-chemistry,server.ccl.net>
To: CCL
Subject: CCL: Differences between theoretical and experimental torsion angles
Message-Id: <-49326-131109230858-20895-Mif6ZI/QvI0XIWDpybNvxw,server.ccl.net>
X-Original-From: Hugo Alejandro Jimenez Vazquez <hjimenez]|[woodward.encb.ipn.mx>
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Date: Sat, 9 Nov 2013 21:51:25 -0600 (CST)
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Sent to CCL by: Hugo Alejandro Jimenez Vazquez [hjimenez^_^woodward.encb.ipn.mx]
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To be sincere, I do not see those "big differences" you mention. If you=20
take into account that the negative angles can be converted to positive by=
=20
adding 360, what you have is:
175.1 vs. 184.0
178.9 vs. 183.0
177.0 vs. 179.8
178.7 vs. 182.2
174.2 vs. 169.7
91.0 vs. 138.2
At least for me, only the values for the last angle differ by a more than=
=20
reasonable amount; out of all the others, the first one differs the most,=
=20
by less than 10=B0.
I have no idea about what your molecule looks like. In addition, you do=20
not mention how you got the experimental values, but I would assume they=20
came from an X-ray diffraction structure. You should be aware that the=20
gas phase structure (from the calculations) does not necessarily have to=20
be exactly the same as the structure in the crystal. In the solid phase=20
the geometry is influenced by nonbonded interactions with all the=20
neighbouring molecues which might lead to a slight or severe changes with=
=20
respect to the gas phase structure, particularly in floppy molecules.
The gas phase geometry obtained through calculation also depends on the=20
level of theory employed, something that you do not mention either.
Regards,
---
Hugo A. Jimenez Vazquez
hjimenez(a)woodward.encb.ipn.mx
Departamento de Quimica Organica
ENCB-IPN
Mexico
On Sat, 9 Nov 2013, Hamid Shojaei Shojaei81..gmail.com wrote:
>
> Sent to CCL by: "Hamid Shojaei" [Shojaei81-#-gmail.com]
> Dear All,
>
> I do some structural calculations but I see big differences between theor=
etical
> and experimental torsion angles.
>
> Torsion angle=09 Experimental=09Theoretical
> N(2)C(2)C(3)C(8)=09 175.1=09 -175.965
> O(1)C(2)C(3)C(4)=09 178.94=09 -177.005
> C(8)C(3)C(4)N(3)=09177.0 179.837
> C(2)C(3)C(4)C(5)=09 178.73=09 -177.808
> C(31)N(3)C(4)C(3)=09 174.2=09 169.686
> C(4)N(3)C(31)C(32)=09 91.0=09 138.193
>
>
> Any idea explaining such a differences is highly appreciated.
>
>
>
---862666845-1686960974-1384055120=:5311--