From owner-chemistry@ccl.net Sat Mar 4 17:52:00 2006 From: "Gon alo Justino goncalo.justino * zmail.pt" To: CCL Subject: CCL: force calculation on mopac Message-Id: <-31107-060304174951-9344-NQrXYbYpA99BcMtNbUF9Vg(~)server.ccl.net> X-Original-From: "Gon alo Justino" Date: Sat, 4 Mar 2006 17:49:48 -0500 Sent to CCL by: "Gon alo Justino" [goncalo.justino*zmail.pt] Dear all, I recently upgraded to mopac 2002 built in ChemDraw for Windows. I'm trying to get a force calculation running but I'm stuck at this: - when I use AM1 GNORM=0.01 everything is ok, i get a nice output file; - when I use AM1 FORCE I get back ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=10) ** EITHER ADD 'LET' OR REDUCE GRADIENT USING 'TS' OR OTHER GEOMETRY OPTIMIZER~ - if I use AM1 FORCE TS, or AM1 FORCE LBFGS, I get back MORE THAN ONE GEOMETRY OPTION HAS BEEN SPECIFIED; CONFLICT MUST BE RESOLVED BEFORE JOB WILL RUN. This happens for any molecule. Is this my incompetence, software conflict or simple mis-installation? Any suggestion is welcome, Gonalo Justino goncalo.justino[a]zmail.pt From owner-chemistry@ccl.net Sat Mar 4 18:42:00 2006 From: "Richard Wong richard_mw_wong%%yahoo.com.sg" To: CCL Subject: CCL:G: Volume calculation in Gaussian Message-Id: <-31108-060304051736-8755-TJ5F6Br6qVu805SV1QHAZQ*server.ccl.net> X-Original-From: Richard Wong Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Sat, 4 Mar 2006 17:17:28 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: Richard Wong [richard_mw_wong/./yahoo.com.sg] "Ab Initio Calculation of Molar Volumes: Comparison with Experiment and Use in Solvation Models", M.W. Wong, K.B. Wiberg and M.J. Frisch, J. Comput. Chem. 16 (1995) 385-394. --- "Debasis Sengupta dxs]|[cfdrc.com" wrote: > Sent to CCL by: Debasis Sengupta [dxs**cfdrc.com] > Can anybody give me a reference of how Gaussian > calculates volume using > the keyword "volume"? Thanks > Debasis > > > > -= This is automatically added to each message by > the mailing script =- > To recover the email address of the author of the > message, please change > the strange characters on the top line to the !A! > sign. You can also > look up the X-Original-From: line in the mail > header.> > E-mail to administrators: CHEMISTRY-REQUEST!A!ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > Send instant messages to your online friends http://asia.messenger.yahoo.com From owner-chemistry@ccl.net Sat Mar 4 21:45:01 2006 From: "John McKelvey jmmckel%x%attglobal.net" To: CCL Subject: CCL: force calculation on mopac Message-Id: <-31109-060304213225-15073-xCzvlNjqCAJllThp2gFCwA]~[server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 04 Mar 2006 21:27:04 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel---attglobal.net] In earlier versions of MOPAc such as '93 or '97 on could choose EF for the optimizer and also add GNORM=0.0001 LET DDMIN=0 SCFCRT=1.d-10 ... Regards, John McKelvey Gon alo Justino goncalo.justino * zmail.pt wrote: >Sent to CCL by: "Gon alo Justino" [goncalo.justino*zmail.pt] >Dear all, > >I recently upgraded to mopac 2002 built in ChemDraw for Windows. I'm trying to get a force calculation running but I'm stuck at this: > > - when I use AM1 GNORM=0.01 everything is ok, i get a nice output file; > - when I use AM1 FORCE I get back ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=10) ** EITHER ADD 'LET' OR REDUCE GRADIENT USING 'TS' OR OTHER GEOMETRY OPTIMIZER~ > - if I use AM1 FORCE TS, or AM1 FORCE LBFGS, I get back MORE THAN ONE GEOMETRY OPTION HAS BEEN SPECIFIED; CONFLICT MUST BE RESOLVED BEFORE JOB WILL RUN. > >This happens for any molecule. Is this my incompetence, software conflict or simple mis-installation? > >Any suggestion is welcome, > >Gonalo Justino >goncalo.justino[a]zmail.pt> > > > > > > From owner-chemistry@ccl.net Sat Mar 4 22:20:01 2006 From: "Elizete elizete.:.quimica.ufpb.br" To: CCL Subject: CCL:G: rasscf in gaussian Message-Id: <-31110-060302151553-8080-DUcROUZqAAanpwYwt3FuqA..server.ccl.net> X-Original-From: Elizete Content-Type: multipart/alternative; boundary="--71A2CF47C6A8813B50E026F49482C078" Date: Thu, 02 Mar 2006 16:22:52 -0300 MIME-Version: 1.0 Sent to CCL by: Elizete [elizete++quimica.ufpb.br] ----71A2CF47C6A8813B50E026F49482C078 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit Dear CCLers, I am having a problem to print the configurations in a rasscf calculation with g03. When the number of CSFs is small it shows the CSFs with no problem. However, when the number is a bit larger (in my case of about 1500), it does not show any CSF. I have tried iop(4/43=2), but it didn't work. The calculation stops after the program tries to print the CSFs. The input is %mem=900Mb %chk=cas #P  cas(16,14,stateaverage,nroot=3,RASSCF(2,8,0,0))/6-31+g* guess=(read,alter) gfinput iop(6/7=3,4/43=2) pop=naturalorbitals maxdisk=105Gb density=current The error message is  dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =       512                    defal = T LstWrd =       65536 FType=2 FMxFil=10000  Number           0  Base         20480  End          65536  End1         65536  Wr Pntr      20480  Rd Pntr      20480  Length       45056  Error termination in NtrErr:  NtrErr Called from FileIO.   Does anybody can help? Thanks in advance, Elizete Ventura ----71A2CF47C6A8813B50E026F49482C078 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: 8bit

Dear CCLers,

I am having a problem to print the configurations in a rasscf calculation with g03. When the number of CSFs is small it shows the CSFs with no problem. However, when the number is a bit larger (in my case of about 1500), it does not show any CSF. I have tried iop(4/43=2), but it didn't work. The calculation stops after the program tries to print the CSFs. The input is

%mem=900Mb
%chk=cas
#P  cas(16,14,stateaverage,nroot=3,RASSCF(2,8,0,0))/6-31+g*
guess=(read,alter) gfinput iop(6/7=3,4/43=2)
pop=naturalorbitals maxdisk=105Gb density=current

The error message is

 dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =       512
                   defal = T LstWrd =       65536 FType=2 FMxFil=10000

 Number           0
 Base         20480
 End          65536
 End1         65536
 Wr Pntr      20480
 Rd Pntr      20480
 Length       45056
 Error termination in NtrErr:
 NtrErr Called from FileIO.

 

Does anybody can help?

Thanks in advance,

Elizete Ventura

----71A2CF47C6A8813B50E026F49482C078-- From owner-chemistry@ccl.net Sat Mar 4 22:55:00 2006 From: "Qin Chin Zou heat-capacity:indy.rr.com" To: CCL Subject: CCL: Estimate M.W. globular proteins from hydrodynamic radius Message-Id: <-31111-060304205632-10387-hFgECIwWDYZP0MXN2RoY9w(0)server.ccl.net> X-Original-From: "Qin Chin Zou" Date: Sat, 4 Mar 2006 20:56:32 -0500 Sent to CCL by: "Qin Chin Zou" [heat-capacity(_)indy.rr.com] Dear CCL, Does anyone know some programs out there to quick calculate the molecular weight of a globular protein from its hydrodynamic radius? Thanks. Chin From owner-chemistry@ccl.net Sat Mar 4 23:30:00 2006 From: "Tony Yuan TYuan=cambridgesoft.com" To: CCL Subject: CCL: force calculation on mopac Message-Id: <-31112-060304174951-12345-+e1Q5mSn6t/oBLctG/BMpQ[A]server.ccl.net> X-Original-From: "Tony Yuan" Date: Sat, 4 Mar 2006 21:21:06 -0500 Sent to CCL by: "Tony Yuan" [TYuan(-)cambridgesoft.com] See http://forum.chemih.com/forum/view.asp?aid=664&cid1 [edited by jkl*ccl.net to remove winmail.dat] -----Original Message----- From: Gon alo Justino goncalo.justino * zmail.pt Sent: Sat 3/4/2006 6:35 PM To: Tony Yuan Subject: CCL: force calculation on mopac Sent to CCL by: "Gon alo Justino" [goncalo.justino*zmail.pt] Dear all, I recently upgraded to mopac 2002 built in ChemDraw for Windows. I'm trying to get a force calculation running but I'm stuck at this: - when I use AM1 GNORM=0.01 everything is ok, i get a nice output file; - when I use AM1 FORCE I get back ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=10) ** EITHER ADD 'LET' OR REDUCE GRADIENT USING 'TS' OR OTHER GEOMETRY OPTIMIZER~ - if I use AM1 FORCE TS, or AM1 FORCE LBFGS, I get back MORE THAN ONE GEOMETRY OPTION HAS BEEN SPECIFIED; CONFLICT MUST BE RESOLVED BEFORE JOB WILL RUN. This happens for any molecule. Is this my incompetence, software conflict or simple mis-installation? Any suggestion is welcome, Gonalo Justino goncalo.justino[a]zmail.pt