From owner-chemistry@ccl.net Sat Jul 26 00:59:01 2008 From: "=?GB2312?B?wbrLrA==?= lsveracool- -gmail.com" To: CCL Subject: CCL:G: a question about solvent computation Message-Id: <-37422-080725211213-373-C3FziTqo1U+7nPBTpmCRXg-#-server.ccl.net> X-Original-From: "=?GB2312?B?wbrLrA==?=" Content-Type: multipart/alternative; boundary="----=_Part_85399_5544104.1217030992933" Date: Sat, 26 Jul 2008 08:09:52 +0800 MIME-Version: 1.0 Sent to CCL by: "=?GB2312?B?wbrLrA==?=" [lsveracool=-=gmail.com] ------=_Part_85399_5544104.1217030992933 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline at first, thank s for Ol Ga's suggestion! But there is a new error after I wrote head section as below: Error termination in NtrErr: NtrErr Called from FileIO. I 've tried writing %rwf, but it still ends with the same error information. thank you for your help! 2008/7/25 Ol Ga eurisco1%x%pochta.ru : > > Sent to CCL by: "Ol Ga" [eurisco1],[pochta.ru] > Dear Isveracool, > > your job running was aborted during a SCF- procedure and there is severe > spin contamination. > So, I think that the correct route section should be > > #p uhf/6-311++g** scf=(vshift=100,xqc,tight,maxcycle=512) > # scrf(pcm,read,solvent=water) > > > Sincerely, > Ol Ga > > > ps. if you get an error in SCF-procedure try to use DAMP and NDamp keywords > in an appropriate way or change the basis set. > > > > ----- Original Message ----- > > From: lsveracool^^gmail.com > To: Ga, Ol > Sent: Wednesday, July 23, 2008 6:25 PM > Subject: CCL:G: a question about solvent computation > > > the head file is : > #p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water) > > the error termination is : > Annihilation of the first spin contaminant: > S**2 before annihilation 0.8506, after 0.7572 > Convergence failure -- run terminated. > Error termination via Lnk1e in /home/user/ustcguo/g03/l502.exe at Wed Jul > 23 22:02:34 2008. > Job cpu time: 0 days 0 hours 31 minutes 45.5 seconds. > File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 2 > Scr= 1 > > DeltaG (solv) (kcal/mol) = -64.82 > the result comes out, but I wonder whether it is correct. because I 've > calculated a file which gave two different DeltaGs on two mechines. > > thanks for the help!> > > ------=_Part_85399_5544104.1217030992933 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
at first, thank s for Ol Ga's suggestion!
But there is a new error after I wrote head section as below:
Error termination in NtrErr:
 NtrErr Called from FileIO.
I 've tried writing %rwf, but it still ends with the same error information.
 
thank you for your help!

 
2008/7/25 Ol Ga eurisco1%x%pochta.ru <owner-chemistry-*-ccl.net>:

Sent to CCL by: "Ol  Ga" [eurisco1],[pochta.ru]
Dear Isveracool,

your job running was aborted during a SCF- procedure and there is severe spin contamination.
So, I think that the correct route section should be

#p uhf/6-311++g** scf=(vshift=100,xqc,tight,maxcycle=512)
# scrf(pcm,read,solvent=water)


Sincerely,
Ol Ga


ps. if you get an error in SCF-procedure try to use DAMP and NDamp keywords in an appropriate way or change the basis set.



----- Original Message -----
> From:  lsveracool^^gmail.com
To: Ga, Ol
Sent: Wednesday, July 23, 2008 6:25 PM
Subject: CCL:G: a question about solvent computation


the head file is :
#p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water)

the error termination is :
Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8506,   after     0.7572
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /home/user/ustcguo/g03/l502.exe at Wed Jul 23 22:02:34 2008.
 Job cpu time:  0 days  0 hours 31 minutes 45.5 seconds.
 File lengths (MBytes):  RWF=     82 Int=      0 D2E=      0 Chk=      2 Scr=      1

DeltaG (solv)                            (kcal/mol) =     -64.82
the result comes out, but I wonder whether it is correct. because I 've calculated a file which gave two different DeltaGs on two mechines.

thanks for the help!



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------=_Part_85399_5544104.1217030992933-- From owner-chemistry@ccl.net Sat Jul 26 01:34:00 2008 From: "Raji Raji raji ~~ anal.chem.tohoku.ac.jp" To: CCL Subject: CCL: calculation of the charge transfer complexes Message-Id: <-37423-080726010251-12887-v5B1TeLk40DyAuqWPw6+SA^server.ccl.net> X-Original-From: "Raji Raji" Date: Sat, 26 Jul 2008 01:02:48 -0400 Sent to CCL by: "Raji Raji" [raji]-[anal.chem.tohoku.ac.jp] Dear Anatoli, I dont know exactly what kind of property you want to investigate. If you are interested on the spectroscopical properties (for instance, absorption and emission), TDDFT and CIS are better choices. Although TDDFT method can be used to predict the accurate energies for valence states (such as local pi-pi* states), the method seriously underestimates the energies of charge transfer states (Hardman, S. J. O., and Thompson, K. C. (2006) Influence of base stacking and hydrogen bonding on the fluorescence of 2-aminopurine and pyrrolocytosine in nucleic acids. Biochemistry 45, 9145-9155. and references therein). However, the problem with the TDDFT is the energy of the charge transfer state. But, still the TDDFT calculated charge transfer processes could be possible in the excited-state. Another problem with the TDDFT method is the optimization of the excited state geometry of the molecule. CIS may be a better choice for charge transfer states. But, I think, the calculated energies need to be scaled (by a constant factor of 0.72, as recommended by Broo and Holmen, please check it in the above mentioned reference and references therein). Also, it is possible to optimize the excited state geometry with CIS (I guess only the first excited state geometry). Hope this is what you want. With Kind Regards, A. Rajendran. Sent to CCL by: "Anatoli Korkin" [a_korkin||yahoo.com] Dear CCLers, I would appreciate your advice on selection of the method for calculation of the charge transfer complexes in excited states. I'd like to compute the chemically bound D-A systems with internal charge transfer. Obviously if the LUMO of A(cceptor) is lower the one of D(onor) than D*-A would have a higher energy than D(+)-A(-) and the lowest triplet state should have one electron transfered from HOMO of D to the LUMO of A. I am sure this is an old problem and someone has discussed the technique for getting accurate calculations of such systems. Your advice/references will be highly appreciates. Thanks a lot in advance! Anatoli Korkin From owner-chemistry@ccl.net Sat Jul 26 04:02:00 2008 From: "Ol Ga eurisco1*_*pochta.ru" To: CCL Subject: CCL:G: a question about solvent computation Message-Id: <-37424-080726035856-13303-p9NN+L2qKbdgJjyeysvGiw^_^server.ccl.net> X-Original-From: "Ol Ga" Date: Sat, 26 Jul 2008 03:58:52 -0400 Sent to CCL by: "Ol Ga" [eurisco1{}pochta.ru] Dear Isveracool, You need to write also %SCR and #maxdisk= as much as possible Sincerely, Ol Ga ----- Original Message ----- > From: lsveracool- -gmail.com Subject: CCL:G: a question about solvent computation But there is a new error after I wrote head section as below: Error termination in NtrErr: NtrErr Called from FileIO. I 've tried writing %rwf, but it still ends with the same error information. But there is a new error after I wrote head section as below: Error termination in NtrErr: NtrErr Called from FileIO. I 've tried writing %rwf, but it still ends with the same error information. thank you for your help! 2008/7/25 Ol Ga eurisco1%x%pochta.ru : Sent to CCL by: "Ol Ga" [eurisco1],[pochta.ru] Dear Isveracool, your job running was aborted during a SCF- procedure and there is severe spin contamination. So, I think that the correct route section should be #p uhf/6-311++g** scf=(vshift=100,xqc,tight,maxcycle=512) # scrf(pcm,read,solvent=water) Sincerely, Ol Ga ps. if you get an error in SCF-procedure try to use DAMP and NDamp keywords in an appropriate way or change the basis set. ----- Original Message ----- > From: lsveracool^^gmail.com To: Ga, Ol Sent: Wednesday, July 23, 2008 6:25 PM Subject: CCL:G: a question about solvent computation the head file is : #p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water) the error termination is : Annihilation of the first spin contaminant: S**2 before annihilation 0.8506, after 0.7572 Convergence failure -- run terminated. Error termination via Lnk1e in /home/user/ustcguo/g03/l502.exe at Wed Jul 23 22:02:34 2008. Job cpu time: 0 days 0 hours 31 minutes 45.5 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 2 Scr= 1 DeltaG (solv) (kcal/mol) = -64.82 the result comes out, but I wonder whether it is correct. because I 've calculated a file which gave two different DeltaGs on two mechines. thanks for the help! From owner-chemistry@ccl.net Sat Jul 26 06:55:01 2008 From: "John McKelvey jmmckel-,-gmail.com" To: CCL Subject: CCL:G: a question about solvent computation Message-Id: <-37425-080726063805-21492-VnuubneqKp0u71cLiWQJbA##server.ccl.net> X-Original-From: "John McKelvey" Content-Type: multipart/alternative; boundary="----=_Part_2468_23188161.1217068672404" Date: Sat, 26 Jul 2008 06:37:52 -0400 MIME-Version: 1.0 Sent to CCL by: "John McKelvey" [jmmckel . gmail.com] ------=_Part_2468_23188161.1217068672404 Content-Type: text/plain; charset=ISO-2022-JP Content-Transfer-Encoding: 7bit Content-Disposition: inline There has been some discussion on CCL as to whether or not diffuse functions should be used with dielectric medium calculations. It might be worth trying first to leave out the "++" and see how that goes, and then if that goes well perhaps add back the "++." Cheers! John McKelvey On Fri, Jul 25, 2008 at 8:09 PM, 梁爽 lsveracool- -gmail.com < owner-chemistry%x%ccl.net> wrote: > at first, thank s for Ol Ga's suggestion! > But there is a new error after I wrote head section as below: > Error termination in NtrErr: > NtrErr Called from FileIO. > I 've tried writing %rwf, but it still ends with the same error > information. > > thank you for your help! > > > 2008/7/25 Ol Ga eurisco1%x%pochta.ru : > >> >> Sent to CCL by: "Ol Ga" [eurisco1],[pochta.ru] >> Dear Isveracool, >> >> your job running was aborted during a SCF- procedure and there is severe >> spin contamination. >> So, I think that the correct route section should be >> >> #p uhf/6-311++g** scf=(vshift=100,xqc,tight,maxcycle=512) >> # scrf(pcm,read,solvent=water) >> >> >> Sincerely, >> Ol Ga >> >> >> ps. if you get an error in SCF-procedure try to use DAMP and NDamp >> keywords in an appropriate way or change the basis set. >> >> >> >> ----- Original Message ----- >> > From: lsveracool^^gmail.com >> To: Ga, Ol >> Sent: Wednesday, July 23, 2008 6:25 PM >> Subject: CCL:G: a question about solvent computation >> >> >> the head file is : >> #p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water) >> >> the error termination is : >> Annihilation of the first spin contaminant: >> S**2 before annihilation 0.8506, after 0.7572 >> Convergence failure -- run terminated. >> Error termination via Lnk1e in /home/user/ustcguo/g03/l502.exe at Wed Jul >> 23 22:02:34 2008. >> Job cpu time: 0 days 0 hours 31 minutes 45.5 seconds. >> File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 2 >> Scr= 1 >> >> DeltaG (solv) (kcal/mol) = -64.82 >> the result comes out, but I wonder whether it is correct. because I 've >> calculated a file which gave two different DeltaGs on two mechines. >> >> thanks for the help! >> >> >> >> E-mail to subscribers: CHEMISTRY%ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST%ccl.net or use>> >> >> > ------=_Part_2468_23188161.1217068672404 Content-Type: text/html; charset=ISO-2022-JP Content-Transfer-Encoding: 7bit Content-Disposition: inline
There has been some discussion on CCL as to whether or not diffuse functions should be used with dielectric medium calculations. It might be worth trying first to leave out the "++" and see how that goes, and then if that goes well perhaps add back the "++."

Cheers!

John McKelvey

On Fri, Jul 25, 2008 at 8:09 PM, 梁爽 lsveracool- -gmail.com <owner-chemistry%x%ccl.net> wrote:
at first, thank s for Ol Ga's suggestion!
But there is a new error after I wrote head section as below:
Error termination in NtrErr:
 NtrErr Called from FileIO.
I 've tried writing %rwf, but it still ends with the same error information.
 
thank you for your help!

 
2008/7/25 Ol Ga eurisco1%x%pochta.ru <owner-chemistry%ccl.net>:

Sent to CCL by: "Ol  Ga" [eurisco1],[pochta.ru]
Dear Isveracool,

your job running was aborted during a SCF- procedure and there is severe spin contamination.
So, I think that the correct route section should be

#p uhf/6-311++g** scf=(vshift=100,xqc,tight,maxcycle=512)
# scrf(pcm,read,solvent=water)


Sincerely,
Ol Ga


ps. if you get an error in SCF-procedure try to use DAMP and NDamp keywords in an appropriate way or change the basis set.



----- Original Message -----
> From:  lsveracool^^gmail.com
To: Ga, Ol
Sent: Wednesday, July 23, 2008 6:25 PM
Subject: CCL:G: a question about solvent computation


the head file is :
#p hf/6-311++g** scf=tight scrf(pcm,read,solvent=water)

the error termination is :
Annihilation of the first spin contaminant:
 S**2 before annihilation     0.8506,   after     0.7572
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /home/user/ustcguo/g03/l502.exe at Wed Jul 23 22:02:34 2008.
 Job cpu time:  0 days  0 hours 31 minutes 45.5 seconds.
 File lengths (MBytes):  RWF=     82 Int=      0 D2E=      0 Chk=      2 Scr=      1

DeltaG (solv)                            (kcal/mol) =     -64.82
the result comes out, but I wonder whether it is correct. because I 've calculated a file which gave two different DeltaGs on two mechines.

thanks for the help!



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