From owner-chemistry@ccl.net Wed Aug 15 08:57:01 2018 From: "Paul Fleurat-Lessard Paul.Fleurat-Lessard__ens-lyon.fr" To: CCL Subject: CCL:G: frequency calculations in Gaussian Message-Id: <-53436-180815035347-13492-TgP+mlqmobB3Synu7uIEhQ(~)server.ccl.net> X-Original-From: Paul Fleurat-Lessard Content-Language: fr Content-Type: multipart/alternative; boundary="------------545D7C4C42E6D680552C563A" Date: Wed, 15 Aug 2018 09:53:38 +0200 MIME-Version: 1.0 Sent to CCL by: Paul Fleurat-Lessard [Paul.Fleurat-Lessard[-]ens-lyon.fr] This is a multi-part message in MIME format. --------------545D7C4C42E6D680552C563A Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Hi Piotr, I also encountered this issue with G09, and solved it with Int=(Acc2E=12) (as adviced by Gaussian support). May be, as suggested by Carlos, Int=(Acc2E=11) is sufficient; I have not tried. This should be solved in G16 as they moved the default for Acc2E to 12. Regards, Paul. Le 09/08/2018 à 12:31, Carlos Silva Lopez carlos.silva^^^uvigo.es a écrit : > > 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.plE-mail to subscribers:CHEMISTRY-.-ccl.net or use:>> >> E-mail to administrators:CHEMISTRY-REQUEST-.-ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml >> >> Before posting, check wait time at:http://www.ccl.net >> >> Job:http://www.ccl.net/jobs >> Conferences:http://server.ccl.net/chemistry/announcements/conferences/ >> >> Search Messages:http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt >> >> RTFI:http://www.ccl.net/chemistry/aboutccl/instructions/ >> >> > > -- > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > 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 > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > -- Fleurat-Lessard Paul, Professor Universite Bourgogne Franche Comte tel: 03 80 39 37 20 e-mail:Paul.Fleurat-Lessard,+,u-bourgogne.fr ICMUB, 9 avenue Alain Savary - BP 47870 21078 DIJON Cedex - FRANCE --------------545D7C4C42E6D680552C563A Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

Hi Piotr,

I also encountered this issue with G09, and solved it with Int=(Acc2E=12) (as adviced by Gaussian support). May be, as suggested by Carlos, Int=(Acc2E=11) is sufficient; I have not tried.

This should be solved in G16 as they moved the default for Acc2E to 12.

Regards,

Paul.


Le 09/08/2018 à 12:31, Carlos Silva Lopez carlos.silva^^^uvigo.es a écrit :

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.plE-mail to subscribers: CHEMISTRY-.-ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST-.-ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs 
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/




-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~



-- 
Fleurat-Lessard Paul,      Professor     Universite Bourgogne Franche Comte
tel: 03 80 39 37 20              e-mail:Paul.Fleurat-Lessard,+,u-bourgogne.fr
 ICMUB,         9 avenue Alain Savary - BP 47870 21078 DIJON Cedex - FRANCE
--------------545D7C4C42E6D680552C563A-- From owner-chemistry@ccl.net Wed Aug 15 15:17:00 2018 From: "Prashant Kumar prashantkbio/./gmail.com" To: CCL Subject: CCL: Electrostatic potential grid cube ! Message-Id: <-53437-180815151519-4685-opXYHdAC9/cnXQr+42wzcA{=}server.ccl.net> X-Original-From: "Prashant Kumar" Date: Wed, 15 Aug 2018 15:15:17 -0400 Sent to CCL by: "Prashant Kumar" [prashantkbio/a\gmail.com] Dear Colleagues, Apologies if this is a naive question but I haven't had much success after finding solution over internet. I want to generate electrostatic potential grid cube file using point charge model for small molecules. Any suggestion for is highly appreciated. Thank you in advance. Regards, Prashant From owner-chemistry@ccl.net Wed Aug 15 23:27:00 2018 From: "Tian Lu sobereva*_*sina.com" To: CCL Subject: CCL: Electrostatic potential grid cube ! Message-Id: <-53438-180815231742-11555-DzC+NgUyII79s1zAewVRJA(0)server.ccl.net> X-Original-From: "Tian Lu" Date: Wed, 15 Aug 2018 23:17:37 -0400 Sent to CCL by: "Tian Lu" [sobereva++sina.com] Dear Prashant, You can use Multiwfn (http://sobereva.com/multiwfn) to easily generate electrostatic potential cube file based on atomic charges. Below is an example of generating such cube file for water: Write a plain text file named "water.chg" with below content O -1.68940800 0.00002500 0.00194100 -0.728713 H -1.08142400 -0.01012400 -0.78063300 0.364427 H -1.06246900 0.00994900 0.76945700 0.364286 The 2,3,4 columns correspond to XYZ coordinates in Angstrom, and the last column corresponds to atomic charges. Then boot up Multiwfn and input water.chg 5 // Generate grid data 8 // ESP based on atomic charges 2 // Medium quality grid Then you can use option -1 to visualize isosurface of the grid data, or use option 2 to export the grid data to .cub file. -------------------------------- Best regards, Dr. Tian Lu Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China http://www.keinsci.com ----- Original Message ----- > From: "Prashant Kumar prashantkbio/./gmail.com" To: "Lu, Tian " Subject: CCL: Electrostatic potential grid cube ! Date: 2018-08-16 04:33 Sent to CCL by: "Prashant Kumar" [prashantkbio/a\gmail.com] Dear Colleagues, Apologies if this is a naive question but I haven't had much success after finding solution over internet. I want to generate electrostatic potential grid cube file using point charge model for small molecules. Any suggestion for is highly appreciated. Thank you in advance. Regards, Prashant