From owner-chemistry@ccl.net Thu Aug 9 02:26:01 2018 From: "Attila Bende bende*_*itim-cj.ro" To: CCL Subject: CCL:G: frequency calculations in Gaussian Message-Id: <-53425-180809022351-2289-kEtWJxyDfQACVi3cFTsk1Q]-[server.ccl.net> X-Original-From: Attila Bende Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=iso-8859-2; format=flowed Date: Thu, 9 Aug 2018 09:23:35 +0300 MIME-Version: 1.0 Sent to CCL by: Attila Bende [bende-,-itim-cj.ro] Dear Piotr, I have met this error several times, especial when I run jobs with large molecular systems. From my experience there is a bug in the Gaussian with pass > 1000. Somehow, you need to reduce the number of the vectors, but I have no idea how. Sorry Attila On 08/08/2018 6:05 PM, Piotr Paneth piotr.paneth:+:p.lodz.pl wrote: > Sent to CCL by: "Piotr Paneth" [piotr.paneth[*]p.lodz.pl] > Hi everybody, > I'm seeking your help with Gaussian calculations of analytical frequencies for a structure that I have optimized (opt=tight) at wb97xd/def2tzvpp. Subsequent job with freq=noraman (otherwise everything from the checkpoint file) failed to converge although it is quite close to the convergence limit (actually oscillated last couple of hundreds passes): > > 1 vectors produced by pass999 Test12= 3.84D-13 1.00D-09 XBig12= 1.00D-14 1.13D-09. > 1 vectors produced by pass*** Test12= 3.84D-13 1.00D-09 XBig12= 9.78D-15 1.41D-09. > CPHF failed to converge in LinEq2. > Error termination via Lnk1e > > I have rwf and chk files. My question is if there a way to extract frequencies from the current data (by either lifting slightly the criteria or other ways)? If you know options, IOPs, or anything that would allow me to get the frequencies I would appreciate greatly the info. > Cheers, > Piotr Paneth > Piotr.paneth!A!p.lodz.pl> -- Dr. Bende Attila (PhD) Senior Researcher I *********************************************************************** National Institute of R&D of Isotopic and Molecular Technology Str. Donath nr.65-103, C.P.700 Cluj-Napoca, R-400293, Romania Phone:+40-264-584037, ext. 194, Fax: +40-264-420042 e-mail: bende!=!itim-cj.ro, attlbende!=!yahoo.co.uk Web: http://www.itim-cj.ro/~bende/index.html http://www.researcherid.com/rid/A-6539-2008 *********************************************************************** From owner-chemistry@ccl.net Thu Aug 9 03:00:00 2018 From: "Peter Kraus peter.kraus-#-geeksonbikes.net" To: CCL Subject: CCL:G: [EXTERNAL] CCL:G: frequency calculations in Gaussian Message-Id: <-53426-180809024455-9978-XK/FTUyEVdEluROz0CMR6g..server.ccl.net> X-Original-From: Peter Kraus Content-Type: multipart/alternative; boundary="0000000000007d75c70572faf694" Date: Thu, 9 Aug 2018 08:44:34 +0200 MIME-Version: 1.0 Sent to CCL by: Peter Kraus [peter.kraus{}geeksonbikes.net] --0000000000007d75c70572faf694 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear Piotr, it is my understanding that calculations of analytical derivatives cannot be restarted (that is: without having to re-calculate). This is not a problem for finite-difference methods, as those can be restarted from the last finished point in most programs. As for whether any usable data can be extracted from the CHK/RWF files, why don't you try asking the experts at help(a)gaussian.com? Best regards, Peter On Wed, 8 Aug 2018 at 22:51, Close, David M. CLOSED]-[mail.etsu.edu < owner-chemistry(a)ccl.net> wrote: > > Sent to CCL by: "Close, David M." [CLOSED]*[mail.etsu.edu] > Piotr: > I am not sure what you are working on, but I would try to cure the > oscillation problem first. Just look at the output with something like > GaussView to see which atoms are involved in the oscillation and then > freeze those coordinates. That should allow you to reach convergence and > then you would automatically have the vibrations in the frequency output. > Regards, Dave Close > > -----Original Message----- > > From: owner-chemistry+closed=3D=3Detsu.edu]_[ccl.net [mailto: > owner-chemistry+closed=3D=3Detsu.edu]_[ccl.net] On Behalf Of Piotr Paneth > piotr.paneth:+:p.lodz.pl > Sent: Wednesday, August 08, 2018 11:05 AM > To: Close, David M. > Subject: [EXTERNAL] CCL:G: frequency calculations in Gaussian > > > Sent to CCL by: "Piotr Paneth" [piotr.paneth[*] > https://linkprotect.cudasvc.com/url?a=3Dhttps%3a%2f%2fp.lodz.pl&c=3DE,1,4= v52UFs5ZytMrgys9eDDws7Kioz0DEDT4mzkv0Md_BpP36BINJqg5Yjj4-ejEybN-dtkY-Srb4l8= KQMrLsmPIqxJ90AAX5CV49zI0WMaeGyyVqj-Uqfw&typo=3D1 > ] > Hi everybody, > I'm seeking your help with Gaussian calculations of analytical frequencie= s > for a structure that I have optimized (opt=3Dtight) at wb97xd/def2tzvpp. > Subsequent job with freq=3Dnoraman (otherwise everything from the checkpo= int > file) failed to converge although it is quite close to the convergence > limit (actually oscillated last couple of hundreds passes): > > 1 vectors produced by pass999 Test12=3D 3.84D-13 1.00D-09 XBig12=3D 1.00D= -14 > 1.13D-09. > 1 vectors produced by pass*** Test12=3D 3.84D-13 1.00D-09 XBig12=3D 9.78D= -15 > 1.41D-09. > CPHF failed to converge in LinEq2. > Error termination via Lnk1e > > I have rwf and chk files. My question is if there a way to extract > frequencies from the current data (by either lifting slightly the criteri= a > or other ways)? If you know options, IOPs, or anything that would allow m= e > to get the frequencies I would appreciate greatly the info. > Cheers, > Piotr Paneth > Piotr.paneth!A! > https://linkprotect.cudasvc.com/url?a=3Dhttps%3a%2f%2fp.lodz.pl&c=3DE,1,1= FgYaAaaRifSi7oq2L20jjdpqCxLLHaf6qBEXwhLD33xzWtt9lyNAmRkwj0AW1d30yq7TMLP7j0p= zvROqgjgVxnE9gAOT_hb4h_dxL7eVdZ2Pdrw&typo=3D1https://linkprotect.cudasvc.co= m/url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fcgi-bin%2fccl%2fsend_ccl_message&c=3DE= ,1,xcGTsUHhtLmu_GRW3Rrp5SxHvsPSAUoY4vpqSXxhmQL4wpm_yxDOk2YBpvknpVPR3noYnqBm= 4Z30KxWAoKORpbuIlYO1LQBwuE4RjGaHt5k,&typo=3D1https://linkprotect.cudasvc.co= m/url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fcgi-bin%2fccl%2fsend_ccl_message&c=3DE= ,1,9oXajRC6R94SxTXkedXPoXmVfi8QSyNREkjadrkJbeUJQJpYiVZi_4mxyu0r9JiaGSpdsTQD= 2dK0O1gw9VGEEKyHvJySFMHXX5NSgN8kMwqtJs6rrNv8&typo=3D1https://linkprotect.cu= dasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fchemistry%2fsub_unsub.shtml&c= =3DE,1,YWwdrMNDoixoFA2S3F7P8Xg-w5sZsrY63b-CMuvIY4Y8cDu6ZyScnE7_UddX4D8pO6f0= 3yRVYKEXhEkJf3F4Amu2KMc4mwF0clFR0B9dOXvgmQzmpmVE0P2xexDY&typo=3D1 > > Before posting, check wait time at: > https://linkprotect.cudasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.net&c=3DE,1,= A-AJ5GdPQ6eyNdt_PpveZDpdZ1cA13FmMWQ5UylKEI0D-5WrxO6jso5aouRSCV6JFi54rUH3T7N= Nl3U7aiPsauy22o7PSbN01OdQ5xQr&typo=3D1 > > Job: > https://linkprotect.cudasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fjobs&c= =3DE,1,HSoIn3lmqTzKKhtD0-zzLDl17KomNBJLfps89toWLQeLP2L9ElBB19Io4xd1fUppxLxm= bE0-AcSbvqCnoo410EEx9vpIumIv2Rlj_rehvRhiyMbY79A,&typo=3D1 > Conferences: > https://linkprotect.cudasvc.com/url?a=3Dhttp%3a%2f%2fserver.ccl.net%2fche= mistry%2fannouncements%2fconferences%2f&c=3DE,1,KNfX2Jgsc5tFyMJDhmF_YUZY7p-= Lfm9pEqL6VwkUEwqOnsxFoC7EgODITIaLbPnxTa6kxtHY7eWyhG5IcZCCTqnCLADUGlPhzdKpcr= OS&typo=3D1 > > Search Messages: > https://linkprotect.cudasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fchemis= try%2fsearchccl%2findex.shtml&c=3DE,1,srnxE0Lx1_e1zX7AkRS4rb98ildvjBhnJORr5= _ZXs7K7DEYbqfL6Ztc1JqUNgHrz9MgG2dEHPNkS7MCdW6RtdlTsOferczfGrXppjgHKGAMThLdF= 6YJGuPyVEHE,&typo=3D1https://linkprotect.cudasvc.com/url?a=3Dhttp%3a%2f%2fw= ww.ccl.net%2fspammers.txt&c=3DE,1,KsyX13j7ndXEmE-AfeCEug_6VOtvjjpF5PKIXPdpD= gpk-fN25R-2_9BPODRZvxhAO7hKyoIiH77g7gJX-uiMDMb3GQGJGhdrkY6sk_ZldacVZ7ImPBBJ= mw,,&typo=3D1 > > RTFI: > https://linkprotect.cudasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fchemis= try%2faboutccl%2finstructions%2f&c=3DE,1,f-01xtJdHw9IY-uwlB3uaB5VHB68nXjBei= JSimVeRMkiFUw4ZApFwPNj9g0bFrPaktKZZSetP70Jalue9sG6nzyrAoV27Sf7bkjI78YHrQ,,&= typo=3D1 > > > The [EXTERNAL] tag in the subject line identifies emails that do NOT > originate from an ETSU person or service. Please exercise caution when > handling emails from external sources. Any email that is unsolicited and > requires you to take immediate action, appears to be forged or is PHISHIN= G > for information can be verified by emailing the ITS Help Desk. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Sent from your iPhone. No, really. --0000000000007d75c70572faf694 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Piotr,

it is my underst= anding that calculations of analytical derivatives cannot be restarted (tha= t is: without having to re-calculate). This is not a problem for finite-dif= ference methods, as those can be restarted from the last finished point in = most programs.

As for whether any usable data can = be extracted from the CHK/RWF files, why don't you try asking the exper= ts at help(a)gaussian.com?

Best regards,
Peter

On Wed, 8 Aug 2018 at 22:51, Close, David= M. CLOSED]-[mail.etsu.edu <owner-chemistry(a)ccl.net> wrote:<= br>

Sent to CCL by: "Close, David M." [CLOSED]*[mail.etsu.edu]
Piotr:
=C2=A0 I am not sure what you are working on, but I would try to cure the o= scillation problem first. Just look at the output with something like Gauss= View to see which atoms are involved in the oscillation and then freeze tho= se coordinates.=C2=A0 That should allow you to reach convergence and then y= ou would automatically have the vibrations in the frequency output.
=C2=A0 Regards, Dave Close

-----Original Message-----
> From: owner-chemistry+closed=3D=3Detsu.edu]_[ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu= ]_[ccl.net<= /a>] On Behalf Of Piotr Paneth piotr.paneth:+:p.lodz.pl
Sent: Wednesday, August 08, 2018 11:05 AM
To: Close, David M. <CLOSED]_[mail.etsu.edu>
Subject: [EXTERNAL] CCL:G: frequency calculations in Gaussian


Sent to CCL by: "Piotr=C2=A0 Paneth" [piotr.paneth[*]https://linkprotect.cudasvc.com/url?a=3Dhttps%3a%2f%2fp.l= odz.pl&c=3DE,1,4v52UFs5ZytMrgys9eDDws7Kioz0DEDT4mzkv0Md_BpP36BINJqg5Yjj= 4-ejEybN-dtkY-Srb4l8KQMrLsmPIqxJ90AAX5CV49zI0WMaeGyyVqj-Uqfw&typo=3D1]
Hi everybody,
I'm seeking your help with Gaussian calculations of analytical frequenc= ies for a structure that I have optimized (opt=3Dtight) at wb97xd/def2tzvpp= . Subsequent job with freq=3Dnoraman (otherwise everything from the checkpo= int file) failed to converge although it is quite close to the convergence = limit (actually oscillated last couple of hundreds passes):

1 vectors produced by pass999 Test12=3D 3.84D-13 1.00D-09 XBig12=3D 1.00D-1= 4 1.13D-09.
1 vectors produced by pass*** Test12=3D 3.84D-13 1.00D-09 XBig12=3D 9.78D-1= 5 1.41D-09.
CPHF failed to converge in LinEq2.
Error termination via Lnk1e

I have rwf and chk files. My question is if there a way to extract frequenc= ies from the current data (by either lifting slightly the criteria or other= ways)? If you know options, IOPs, or anything that would allow me to get t= he frequencies I would appreciate greatly the info.
Cheers,
Piotr Paneth
Piotr.paneth!A!https://linkprotect.cudasvc.com/url?a=3Dhttps%3a%2f%2fp.lodz.pl= &c=3DE,1,1FgYaAaaRifSi7oq2L20jjdpqCxLLHaf6qBEXwhLD33xzWtt9lyNAmRkwj0AW1= d30yq7TMLP7j0pzvROqgjgVxnE9gAOT_hb4h_dxL7eVdZ2Pdrw&typo=3D1https://link= protect.cudasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fcgi-bin%2fccl%2fsend= _ccl_message&c=3DE,1,xcGTsUHhtLmu_GRW3Rrp5SxHvsPSAUoY4vpqSXxhmQL4wpm_yx= DOk2YBpvknpVPR3noYnqBm4Z30KxWAoKORpbuIlYO1LQBwuE4RjGaHt5k,&typo=3D1http= s://linkprotect.cudasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fcgi-bin%2fcc= l%2fsend_ccl_message&c=3DE,1,9oXajRC6R94SxTXkedXPoXmVfi8QSyNREkjadrkJbe= UJQJpYiVZi_4mxyu0r9JiaGSpdsTQD2dK0O1gw9VGEEKyHvJySFMHXX5NSgN8kMwqtJs6rrNv8&= amp;typo=3D1https://linkprotect.cudasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.ne= t%2fchemistry%2fsub_unsub.shtml&c=3DE,1,YWwdrMNDoixoFA2S3F7P8Xg-w5sZsrY= 63b-CMuvIY4Y8cDu6ZyScnE7_UddX4D8pO6f03yRVYKEXhEkJf3F4Amu2KMc4mwF0clFR0B9dOX= vgmQzmpmVE0P2xexDY&typo=3D1

Before posting, check wait time at: https://linkprotect.= cudasvc.com/url?a=3Dhttp%3a%2f%2fwww.ccl.net&c=3DE,1,A-AJ5GdPQ6eyNdt_Pp= veZDpdZ1cA13FmMWQ5UylKEI0D-5WrxO6jso5aouRSCV6JFi54rUH3T7NNl3U7aiPsauy22o7PS= bN01OdQ5xQr&typo=3D1

Job: https://linkprotect.cudasvc.com/= url?a=3Dhttp%3a%2f%2fwww.ccl.net%2fjobs&c=3DE,1,HSoIn3lmqTzKKhtD0-zzLDl= 17KomNBJLfps89toWLQeLP2L9ElBB19Io4xd1fUppxLxmbE0-AcSbvqCnoo410EEx9vpIumIv2R= lj_rehvRhiyMbY79A,&typo=3D1
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--0000000000007d75c70572faf694-- From owner-chemistry@ccl.net Thu Aug 9 03:51:00 2018 From: "Frank Jensen frj[A]chem.au.dk" To: CCL Subject: CCL:G: frequency calculations in Gaussian Message-Id: <-53427-180809034957-25420-Uzea3R6gWJ8FYynUGAws5Q~!~server.ccl.net> X-Original-From: Frank Jensen Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 9 Aug 2018 07:49:40 +0000 MIME-Version: 1.0 Sent to CCL by: Frank Jensen [frj*o*chem.au.dk] Looks like numerical issues in meeting the required convergence of 10^-9. Consider one or more of these options: 1) reduce convergence criterion (cphf(conver=8)) 2) increase number of iterations from the default value of 1000 (iop(10/73=2000) 3) increase integral accuracy (int(acc2e=15)) Frank -----Original Message----- > From: owner-chemistry+frj==chem.au.dk:ccl.net On Behalf Of Attila Bende bende*_*itim-cj.ro Sent: 9. august 2018 08:24 To: Frank Jensen Subject: CCL:G: frequency calculations in Gaussian Sent to CCL by: Attila Bende [bende-,-itim-cj.ro] Dear Piotr, I have met this error several times, especial when I run jobs with large molecular systems. From my experience there is a bug in the Gaussian with pass > 1000. Somehow, you need to reduce the number of the vectors, but I have no idea how. Sorry Attila On 08/08/2018 6:05 PM, Piotr Paneth piotr.paneth:+:p.lodz.pl wrote: > Sent to CCL by: "Piotr Paneth" [piotr.paneth[*]p.lodz.pl] Hi > everybody, I'm seeking your help with Gaussian calculations of > analytical frequencies for a structure that I have optimized (opt=tight) at wb97xd/def2tzvpp. Subsequent job with freq=noraman (otherwise everything from the checkpoint file) failed to converge although it is quite close to the convergence limit (actually oscillated last couple of hundreds passes): > > 1 vectors produced by pass999 Test12= 3.84D-13 1.00D-09 XBig12= 1.00D-14 1.13D-09. > 1 vectors produced by pass*** Test12= 3.84D-13 1.00D-09 XBig12= 9.78D-15 1.41D-09. > CPHF failed to converge in LinEq2. > Error termination via Lnk1e > > I have rwf and chk files. My question is if there a way to extract frequencies from the current data (by either lifting slightly the criteria or other ways)? If you know options, IOPs, or anything that would allow me to get the frequencies I would appreciate greatly the info. > Cheers, > Piotr Paneth > Piotr.paneth!A!p.lodz.pl> -- Dr. Bende Attila (PhD) Senior Researcher I *********************************************************************** National Institute of R&D of Isotopic and Molecular Technology Str. Donath nr.65-103, C.P.700 Cluj-Napoca, R-400293, Romania Phone:+40-264-584037, ext. 194, Fax: +40-264-420042 e-mail: bende]_[itim-cj.ro, attlbende]_[yahoo.co.uk Web: http://www.itim-cj.ro/~bende/index.html http://www.researcherid.com/rid/A-6539-2008 ***********************************************************************http://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 Thu Aug 9 09:11:00 2018 From: "Carlos Silva Lopez carlos.silva^^^uvigo.es" To: CCL Subject: CCL:G: frequency calculations in Gaussian Message-Id: <-53428-180809063215-28802-SlGYGGzN40/oWCtOOtG77g]-[server.ccl.net> X-Original-From: Carlos Silva Lopez Content-Language: en-US Content-Type: multipart/alternative; boundary="------------70153CE428788629120D4058" Date: Thu, 9 Aug 2018 12:31:47 +0200 MIME-Version: 1.0 Sent to CCL by: Carlos Silva Lopez [carlos.silva%%uvigo.es] This is a multi-part message in MIME format. --------------70153CE428788629120D4058 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit Hi Piotr, This problem has been reported a few times. The most common suggestion being to add any of these options to the frequency job to force the in-RAM algorithm (far more efficient apparently): Int=Acc2E=11 or CPHF(MaxInv=10000) Hope it works for you. Best, Carlos On 08/08/2018 05:05 PM, Piotr Paneth piotr.paneth:+:p.lodz.pl wrote: > Sent to CCL by: "Piotr Paneth" [piotr.paneth[*]p.lodz.pl] > Hi everybody, > I'm seeking your help with Gaussian calculations of analytical frequencies for a structure that I have optimized (opt=tight) at wb97xd/def2tzvpp. Subsequent job with freq=noraman (otherwise everything from the checkpoint file) failed to converge although it is quite close to the convergence limit (actually oscillated last couple of hundreds passes): > > 1 vectors produced by pass999 Test12= 3.84D-13 1.00D-09 XBig12= 1.00D-14 1.13D-09. > 1 vectors produced by pass*** Test12= 3.84D-13 1.00D-09 XBig12= 9.78D-15 1.41D-09. > CPHF failed to converge in LinEq2. > Error termination via Lnk1e > > I have rwf and chk files. My question is if there a way to extract frequencies from the current data (by either lifting slightly the criteria or other ways)? If you know options, IOPs, or anything that would allow me to get the frequencies I would appreciate greatly the info. > Cheers, > Piotr Paneth > Piotr.paneth!A!p.lodz.pl> > -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Carlos Silva Lopez Universidad de Vigo Phone : (+34) 986812632 Departmento de Quimica Organica Fax : (+34) 986812262 Campus Universitario e-mail: carlos.silva],[uvigo.es 36310 Vigo, Spain http://webs.uvigo.es/csilval ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ --------------70153CE428788629120D4058 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 7bit

Hi Piotr,

This problem has been reported a few times. The most common suggestion being to add any of these options to the frequency job to force the in-RAM algorithm (far more efficient apparently):

Int=Acc2E=11
or
CPHF(MaxInv=10000)

Hope it works for you.

Best,
Carlos


On 08/08/2018 05:05 PM, Piotr Paneth piotr.paneth:+:p.lodz.pl wrote:
Sent to CCL by: "Piotr  Paneth" [piotr.paneth[*]p.lodz.pl]
Hi everybody,
I'm seeking your help with Gaussian calculations of analytical frequencies for a structure that I have optimized (opt=tight) at wb97xd/def2tzvpp. Subsequent job with freq=noraman (otherwise everything from the checkpoint file) failed to converge although it is quite close to the convergence limit (actually oscillated last couple of hundreds passes): 

1 vectors produced by pass999 Test12= 3.84D-13 1.00D-09 XBig12= 1.00D-14 1.13D-09.
1 vectors produced by pass*** Test12= 3.84D-13 1.00D-09 XBig12= 9.78D-15 1.41D-09.
CPHF failed to converge in LinEq2.
Error termination via Lnk1e 

I have rwf and chk files. My question is if there a way to extract frequencies from the current data (by either lifting slightly the criteria or other ways)? If you know options, IOPs, or anything that would allow me to get the frequencies I would appreciate greatly the info.
Cheers,
Piotr Paneth
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Dr. Carlos Silva Lopez
Universidad de Vigo                        Phone : (+34) 986812632
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