From owner-chemistry@ccl.net Sat Aug 5 10:13:01 2006 From: "John McKelvey jmmckel!=!attglobal.net" To: CCL Subject: CCL:G: Implimenting RM1 Method In Gaussian 03 Message-Id: <-32343-060804194657-2033-NKtIkJ/vAJf8/JPlUAeGcQ-#-server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 04 Aug 2006 19:45:07 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel^attglobal.net] Folks, If you wish to try RM1 as quickly in MOPAC itself without a loit of typing then do a GOOGLE on "RM1 MOPAC" and you will be able to locate an already prepared EXTERNAL file for MOPAC... Cheers.. John McKelvey Keith Butler keeeto2000(!)yahoo.co.uk wrote: >Sent to CCL by: Keith Butler [keeeto2000- -yahoo.co.uk] > I have succesfully impimented the RM1 method in > Gaussian 03. All values which need to be changed > can be found under the heading : > > START OF AM1 PARAMETERS > > in the utilam.F file in the g03 > directory. > > The spread sheet of all of the values > which need to be changed can be found at: > > http://www.ccl.net/cca/data/RM1_in_Gaussian03 > > My preliminary results with the method show > significant improvements over AM1 methods, in > particular for guanidinium systems, and in general > pi-systems involving N atoms. > > > Keith T. Butler > >[Message was modified by CCL Administrator]> > > > > > > From owner-chemistry@ccl.net Sat Aug 5 10:47:01 2006 From: "zahid ertem mzertem a gmail.com" To: CCL Subject: CCL: Spurious integrated density error Message-Id: <-32344-060805093225-29613-T5s21wlOxNORx0hKFImlCA^_^server.ccl.net> X-Original-From: "zahid ertem" Content-Type: multipart/alternative; boundary="----=_Part_44811_13404970.1154782353836" Date: Sat, 5 Aug 2006 15:52:33 +0300 MIME-Version: 1.0 Sent to CCL by: "zahid ertem" [mzertem|gmail.com] ------=_Part_44811_13404970.1154782353836 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline > > Dear CCL'ers I am working on a geometry optimization with the following input: # B3LYP/6-31+G** opt=gdiis scrf=(cpcm,solvent=water,read) .... ... and confronted with an error of: Spurious integrated density or basis function: NE= 178 NElCor= 0 El error=9.13D-01 rel=5.16D-03 Tolerance=1.00D-03 Shell 62 absolute error=4.93D-04 Tolerance=1.20D-02 Shell 62 signed error=4.93D-04 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. I have tried: # B3LYP/6-31+G** opt=gdiis *scf=novaracc* scrf=(cpcm,solvent=water,read) and the same error appeared again. I am thinking of using Grid keywords for integration grid selection options but that will cause re-calculation of other optmized geometries for consistency. I will be pleased to hear your suggestions. Thank you in advance, Mehmed Zahid ERTEM Bogazici University Istanbul ------=_Part_44811_13404970.1154782353836 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Dear CCL'ers
 
I am working on a geometry optimization with the following input: 
 
# B3LYP/6-31+G** opt=gdiis scrf=(cpcm,solvent=water,read)
....
...
 
and confronted with an error of:
 
Spurious integrated density or basis function:
 NE=  178 NElCor=    0 El error=9.13D-01 rel=5.16D-03 Tolerance=1.00D-03
 Shell    62     absolute error=4.93D-04              Tolerance=1.20D-02
 Shell    62       signed error= 4.93D-04              Tolerance=1.00D-01
 Inaccurate quadrature in CalDSu.
 
I have tried:
# B3LYP/6-31+G** opt=gdiis scf=novaracc scrf=(cpcm,solvent=water,read)
 
and the same error appeared again. I am thinking of using Grid keywords for integration grid selection options but that will cause re-calculation of other optmized geometries for consistency. I will be pleased to hear your suggestions.
 
Thank you in advance,
Mehmed Zahid ERTEM
Bogazici University
Istanbul
 
 
 
 
 
 
 
 
 
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