From chemistry-request@ccl.net Tue Jun 21 21:05:59 2005
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Date: Tue, 21 Jun 2005 17:57:28 -0700 (PDT)
From: Andrew Orry <andy{at}molsoft.com>
To: chemistry{at}ccl.net
Subject: Molsoft ICM Workshop
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biology.




From chemistry-request@ccl.net Wed Jun 22 08:46:16 2005
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From: Jana Precechtelova <janap /a\ ncbr.chemi.muni.cz>
To: chemistry /a\ ccl.net
Subject: Re: CCL:W:getting NLMO contributions to NMR tensor components from
 G03
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Hi Walkimar,
basically you would have to have the 5.G version of the NBO program that 
provides the full-functional link compatibility with G03 source code.

Actually, the Gaussian03 manual seems to be able to directly perform
the NCS analysis by putting the pop=NCS and nmr keywords into your input
file, but I don't understand how G03 could be able to do the NCS analysis.
It would actually mean that G03 is using its built-in NBO-3.1 subroutine
to do the NCS analysis. However, the NCS analysis was implemented into
NBO program as late as in version 5.0 and 5.G respectively.
Moreover, if you compare the output file of the NCS analysis obtained
using the built-in NBO-3.1 and the output file obtained using NBO5.G
linked to Gaussian, they look completely different!. For the former,
you get two sets of results - for "Standard Origin" and for "Atomic
Origin", but I'm not sure what they mean with standard and atomic
origin. For the latter, you get only one set of results (you can get the
sample output from NBO5.0 at http://www.chem.wisc.edu/~nbo5/EX_NCS.HTM).

A couple of months ago, I sent an email to help /a\ gaussian.com to
ask how G03 can be able to do the NCS analysis using the built-in NBO3.1,
but I've never got any answer.

Regards,
Jana



On Tue, 21 Jun 2005, Walkimar, , Carneiro wrote:

> Date: Tue, 21 Jun 2005 07:46:11 -0400
> From: "Walkimar, , Carneiro" <walk /a\ vm.uff.br>
> Reply-To: chemistry /a\ ccl.net
> To: chemistry /a\ ccl.net
> Subject: CCL:W:getting NLMO contributions to NMR tensor components from G03
> 
> Hi friends,
>
> Does anybody know how to get the NLMO contributions (following a Natural Chemical Shielding Analysis) to each element of the NMR tensors for a given atom? I am using G03.
>
> Thank you for helping me.
>
> Walkimar Carneiro
> walk /a\ vm.uff.br
>
>
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>

=============================================================
         Jana Precechtelova (Ph.D. student)
-------------------------------------------------------------
         Institut fuer Anorganische Chemie
         Bayerische Julius-Maximilians Universitaet Wuerzburg
         Am Hubland, 97074 Wuerzburg, Germany
                    &
         NMR Laboratory
         National Centre for Biomolecular Research (NCBR)
         Faculty of Science, Masaryk University
         Kotlarska 2, 611 37 Brno, Czech Republic
=============================================================
         email: janap /a\ ncbr.chemi.muni.cz
=============================================================



From chemistry-request@ccl.net Wed Jun 22 10:21:29 2005
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Date: Wed, 22 Jun 2005 15:22:18 +0200
From: Rachel Crespo <rache97 ~~ gmail.com>
Reply-To: Rachel Crespo <rache97 ~~ gmail.com>
To: chemistry ~~ ccl.net
Subject: About AIM analysis in Gaussian
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Dear CCL members
I am interesting in Atom in Molecules (AIM) analysis. I know that G98
had the AIM keyword, nevertheless G03 do not have it. Are there any
technical problem with the AIM code in G98?  Why AIM were removed in
GO3?
Thanks 
Rachel



From chemistry-request@ccl.net Wed Jun 22 06:40:54 2005
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From: =?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?= <garciayoldi %a% yahoo.co.uk>
Subject: CPCM models in gaussian 03
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Hi list.

I am trying to simulate a CPCM model in gaussian 03
for some disolvents that are not described in l502.F. 

I would like to Know if I need to fill all the
parameters (EPS, TCE, STEN...) for a CPCM calculation
or only some of them.

I also need a good reference to find some physical
properties of the disolvents (specially the surface
tension and the thermal expansion coefficient).

Thanks in advance




	
	
		
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From chemistry-request@ccl.net Wed Jun 22 12:34:47 2005
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Date: Wed, 22 Jun 2005 09:34:42 -0700 (PDT)
From: Ricardo Oliveira <organicjewellery=at=yahoo.com>
Subject: CCL: problem with geometry optimization on G03
To: chemistry=at=ccl.net
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Dear all,

I have been doing optimization of silver and copper
open shell complexes using DFT(b3lyp), and I often get
the following error message:



 Stoichiometry    C20H20CuN4(2+,2)
 Framework group 
D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
 Deg. of freedom    22
 Full point group                 D2H     NOp   8
 Omega: Change in point group or standard orientation.

 Old FWG=D02H
[O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
 New FWG=D02H
[O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
 Error termination via Lnk1e in
/usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
 Job cpu time:  0 days  0 hours 25 minutes  6.9
seconds.
 File lengths (MBytes):  RWF=    188 Int=      0 D2E= 
    0 Chk=     22 Scr=      1

Does anyone know how to avoid this?

Thanks

Ricardo O Esplugas
Chemistry Dept
Sussex University
UK



		
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From chemistry-request@ccl.net Wed Jun 22 13:41:38 2005
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From: "hari" <hariharan.kannan|at|vanderbilt.edu>
To: <chemistry|at|ccl.net>
Subject:  STEP It problem
Date: Wed, 22 Jun 2005 11:34:22 -0500
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HI,
> > I am planning to use the STEPIt  matlab routines to fit some data.. Can
somebody send me a copy of all the required m-files . I tried taking them
> from
> > the website, but there seems to be some problem with the file
> > private_STBEG2.m. Any help will be greatly appreciated.
> >
> > Regards
> > Hari
>



From chemistry-request@ccl.net Wed Jun 22 11:41:27 2005
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From: "ben sattelle" <bms8|at|leicester.ac.uk>
To: <chemistry|at|ccl.net>
Subject: RE: About AIM analysis in Gaussian
Date: Wed, 22 Jun 2005 16:43:26 +0100
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below is recent correspondence with technical support at Gaussian re:
aim population analysis. I understand Morphy & AIM2000 to be robust aim
tools, good luck, ben....


   Dr. Sattelle,

    I see the problem now.  It is a case where G03 is removing nearly
linearly dependent functions from the basis set, which generally
stabilizes the SCF and post-SCF calculations with little or no loss of
accuracy, but AIM does not know how to handle it and is trying to use
the full NBasis**2 array.

    We have deprecated AIM so it will likely be a long time before a fix
is worked out but you can force G03 to turn off the projection of basis
functions by adding IOP(3/32=2) to the route.





On Wed, Jun 08, 2005 at 08:38:41AM +0100, ben sattelle wrote:
> Interesting, the complete input file is attached.
> 
> -----Original Message-----
> From: help|at|gaussian.com [mailto:help|at|gaussian.com]
> Sent: 07 June 2005 20:29
> To: ben sattelle
> Subject: Re: AIM in g03
> 
> 
> 
>    Test runs here with this route don't show a problem.  Please submit

> the complete input file.
> 
> 
> On Tue, Jun 07, 2005 at 11:56:17AM +0100, ben sattelle wrote:
> > the following route still fails:
> >
> > %Chk=oxpop
> > %mem=2GB
> > #p b3lyp/6-311++G** int=ultrafine scf=tight aim=charges gfinput
> > iop(6/7=3)
> >
> > with the error:
> >
> >
> ----------------------------------------------------------------------
> >  This link is based on concepts and algorithms described in:
> >  JCP 106 (1997) 3607,    JCP 105 (1996) 8741,
> >  MolPhys 88 (1996) 621,  CPL 255 (1996) 315,      CPL 256 (1996)
449,
> >  MolPhys 84 (1995) 707,  JCompChem 16 (1995) 1394,
> >  CPL 219 (1994) 151,     CPL 203 (1993) 137,      CPL 194 (1992) 73,
> >  JACS 114 (1992) 4392,   THEOCHEM 255 (1992) 9,   JACS 113 (1991)
> 4142,
> >  IJQC S24 (1990) 15.
> >
> >  Accuracy reduced in fast calculations of atomic charges.  
> > (Spin)orbitals with zero occupancies ignored.  Primitives 
> > contributing lt. 0.1E-04 neglected in density
> calculations.
> >  PrimPairs contributing lt. 0.1E-04 neglected in atomic 
> > integrations.
> >
> >  MxBpIt=10, SBpMax= 2.0, NGrd=20, LookUp=100, NTrig=20,
> GueDis=0.1E-05,
> >  HowFar= 5.0, PraInf=20.0, RScale= 2.0, NInCho= 7, RtFSec=20.0,  
> > TolerR=0.1E-09, NInGrd=20, EpsInt=0.10E-01, EpsSfF= 6.0, NStRK=20,  
> > IPrSma=0, MItLoc=10, ITlLoc= 7, IDcInt=10, IPrLoc=0.
> >
> ----------------------------------------------------------------------
> >
> >
> >
> **********************************************************************
> >
> >         Properties of atoms in molecules using the SCF density.
> >
> >
> **********************************************************************
> >
> >  Operation on file out of range.
> > FileIO: IOper= 2 IFilNo(1)=  -524 Len=      252004 IPos=           0
> Q=
> > 182901706792
> >
> >
> >  dumping /fiocom/, unit = 1 NFiles =    66 SizExt =    524288 WInBlk
=
> > 512
> >                    defal = T LstWrd =    18999808 FType=2
FMxFil=10000
> >
> >  Number           0          0          0          0          0
> > 0          0        501
> >  Base       3838464    3707392    6102528    5090816    3835392
> > 1310208   18975744     423424
> >  End        3958272    3707904   18475520    5849600    3836928
> > 1311232   18999808     424424
> >  End1       3958272    3707904   18475520    5849600    3836928
> > 1311232   18999808     424448
> >  Wr Pntr    3838464    3707392    6102528    5090816    3835392
> > 1310208   18975744     423424
> >  Rd Pntr    3838464    3707392    6102528    5090816    3835392
> > 1310208   18975744     423424
> >  Length      119808        512   12372992     758784       1536
> > 1024      24064       1000
> >
> >  Number         502        503        507        508        514
> > 515        516        517
> >  Base        435712     583680     584192    1303040    2195456
> > 1690112    1311232    3690496
> >  End         479812     583960     844196    1303070    2321709
> > 2195124    1689991    3706058
> >  End1        480256     584192     844288    1303552    2321920
> > 2195456    1690112    3706368
> >  Wr Pntr     435712     583680     584192    1303040    2195456
> > 1690112    1311232    3690496
> >  Rd Pntr     435712     583680     584192    1303040    2195456
> > 1690112    1311232    3690496
> >  Length       44100        280     260004         30     126253
> > 505012     378759      15562
> >
> >  Number         518        520        521        522        523
> > 524        526        528
> >  Base       3311616    1309696    1293312    3834368    3706368
> > 3958272    4461568    4208128
> >  End        3690375    1309706    1293347    3835362    3707362
> > 4207766    4711062    4334381
> >  End1       3690496    1310208    1293824    3835392    3707392
> > 4208128    4711424    4334592
> >  Wr Pntr    3311616    1309696    1293312    3834368    3706368
> > 3958272    4461568    4208128
> >  Rd Pntr    3311616    1309696    1293312    3834368    3706368
> > 3958272    4461568    4208128
> >  Length      378759         10         35        994        994
> > 249494     249494     126253
> >
> >  Number         530        532        534        536        538
> > 551        552        559
> >  Base       3707904    4335104    4711424    4837888    4964352
> > 1292288    1291264    1298432
> >  End        3834157    4461357    4837677    4964141    5090605
> > 1292326    1291296    1298434
> >  End1       3834368    4461568    4837888    4964352    5090816
> > 1292800    1291776    1298944
> >  Wr Pntr    3707904    4335104    4711424    4837888    4964352
> > 1292288    1291264    1298432
> >  Rd Pntr    3707904    4335104    4711424    4837888    4964352
> > 1292326    1291264    1298432
> >  Length      126253     126253     126253     126253     126253
> > 38         32          2
> >
> >  Number         562        563        565        570        571
> > 577        579        580
> >  Base       1084928    4334592    1302528     844288    5849600
> > 1300992    1291776    1297408
> >  End        1291007    4335094    1302702    1084288    5975853
> > 1301042    1291807    1298431
> >  End1       1291264    4335104    1303040    1084416    5976064
> > 1301504    1292288    1298432
> >  Wr Pntr    1084928    4334592    1302528     844288    5849600
> > 1300992    1291776    1297408
> >  Rd Pntr    1291007    4334592    1302528     844288    5849600
> > 1300992    1291776    1297408
> >  Length      206079        502        174     240000     126253
> > 50         31       1023
> >
> >  Number         581        582        583        584        598
> > 603        605        606
> >  Base       1301504    1299456    1298944    1303552     480256
> > 5976064    3837952    3836928
> >  End        1302070    1300962    1298976    1303738     480258
> > 6102318    3837984    3837922
> >  End1       1302528    1300992    1299456    1304064     480768
> > 6102528    3838464    3837952
> >  Wr Pntr    1301504    1299456    1298944    1303552     480256
> > 5976064    3837952    3836928
> >  Rd Pntr    1301504    1299456    1298944    1303552     480256
> > 6102318    3837952    3836928
> >  Length         566       1506         32        186          2
> > 126254         32        994
> >
> >  Number         619        634        670        674        685
> > 695        698        742
> >  Base       1304064   18475520    1293824    1084416    2321920
> > 1308672    1292800    2571776
> >  End        1308581   18975518    1297149    1084727    2571414
> > 1309661    1292986    3311360
> >  End1       1308672   18975744    1297408    1084928    2571776
> > 1309696    1293312    3311616
> >  Wr Pntr    1304064   18475520    1293824    1084416    2321920
> > 1308672    1292800    2571776
> >  Rd Pntr    1304064   18475520    1297149    1084416    2321920
> > 1308672    1292800    2571776
> >  Length        4517     499998       3325        311     249494
> > 989        186     739584
> >
> >  Number         989        991        992        993        994
> > 995        996        997
> >  Base        424448     429056     428544     422912      40448
> > 422400      41472      41984
> >  End         428448     435618     428553     423112      40478
> > 422420      41672     421996
> >  End1        428544     435712     429056     423424      40960
> > 422912      41984     422400
> >  Wr Pntr     424448     429056     428544     422912      40448
> > 422400      41472      41984
> >  Rd Pntr     424448     435618     428553     423112      40478
> > 422420      41672     421996
> >  Length        4000       6562          9        200         30
> > 20        200     380012
> >
> >  Number         998        999
> >  Base         40960     480768
> >  End          41060     583272
> >  End1         41472     583680
> >  Wr Pntr      40960     480768
> >  Rd Pntr      41060     483272
> >  Length         100     102504
> >
> >
> >  dumping /fiocom/, unit = 2 NFiles =    30 SizExt =         0 WInBlk
=
> > 64
> >                    defal = F LstWrd =     2564288 FType=2
FMxFil=10000
> >
> >  Number           0        501        502        503        507
> > 508        520        521
> >  Base       2564270     797017     798017    2563804     842117
> > 43389    1933587    1933667
> >  End        2564288     798017     842117    2564084    1102121
> > 43419    1933597    1933702
> >  End1       2564288     798017     842117    2564084    1102121
> > 43419    1933597    1933702
> >  Wr Pntr    2564270     797017     798017    2563804     842117
> > 43389    1933587    1933667
> >  Rd Pntr    2564270     797017     798017    2563804     842117
> > 43389    1933587    1933667
> >  Length          18       1000      44100        280     260004
> > 30         10         35
> >
> >  Number         522        524        526        536        538
> > 551        552        562
> >  Base         43519    1933702    2183196     544511     670764
> > 1933629    1933597    1727508
> >  End          44513    2183196    2432690     670764     797017
> > 1933667    1933629    1933587
> >  End1         44513    2183196    2432690     670764     797017
> > 1933667    1933629    1933587
> >  Wr Pntr      43519    1933702    2183196     544511     670764
> > 1933629    1933597    1727508
> >  Rd Pntr      43519    1933702    2183196     544511     670764
> > 1933629    1933597    1727508
> >  Length         994     249494     249494     126253     126253
> > 38         32     206079
> >
> >  Number         570        584        603        605        619
> > 634        670        674
> >  Base       1102121    1342121    2437239    2437207    2432690
> > 44513      40064    2563493
> >  End        1342121    1342307    2563493    2437239    2437207
> > 544511      43389    2563804
> >  End1       1342121    1342307    2563493    2437239    2437207
> > 544511      43389    2563804
> >  Wr Pntr    1102121    1342121    2437239    2437207    2432690
> > 44513      40064    2563493
> >  Rd Pntr    1102121    1342121    2437239    2437207    2432690
> > 44513      40064    2563493
> >  Length      240000        186     126254         32       4517
> > 499998       3325        311
> >
> >  Number         695        698        989        993        997
> > 998
> >  Base       1342307    2564084    1343296    1347296    1347496
> > 43419
> >  End        1343296    2564270    1347296    1347496    1727508
> > 43519
> >  End1       1343296    2564270    1347296    1347496    1727508
> > 43519
> >  Wr Pntr    1342307    2564084    1343296    1347296    1347496
> > 43419
> >  Rd Pntr    1342307    2564084    1343296    1347296    1347496
> > 43419
> >  Length         989        186       4000        200     380012
> > 100
> >
> >
> >  dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk
=
> > 512
> >                    defal = T LstWrd =       65536 FType=2
FMxFil=10000
> >
> >  Number           0
> >  Base         40448
> >  End          65536
> >  End1         65536
> >  Wr Pntr      40448
> >  Rd Pntr      40448
> >  Length       25088
> >  Error termination in NtrErr:
> >  NtrErr Called from FileIO.
> >
> >
> > Regards, ben.
> >
> >
> > -----Original Message-----
> > From: help|at|gaussian.com [mailto:help|at|gaussian.com]
> > Sent: 06 June 2005 18:02
> > To: ben sattelle
> > Subject: Re: AIM in g03
> >
> >
> >    Dr. Sattelle,
> >
> >     The problem is that the Density=Checkpoint option turns of 
> > performing the SCF and is designed for use when the SCF has been 
> > previously run and stored in the checkpoint file.  Density=Current 
> > is also the
> default
> > for this case so you should remove density=(current,checkpoint) and
> this
> > should be fine.
> >
> >
> >
> >
> > On Sat, Jun 04, 2005 at 12:57:05PM +0100, ben sattelle wrote:
> > > Thanks for your prompt reply, the complete route reads as follows:
> > >
> > > #p b3lyp/6-311++G** int=ultrafine scf=tight
> > density=(current,checkpoint)
> > > aim=charges gfinput iop(6/7=3)
> > >
> > > any info gratefully received.
> > >
> > > -----Original Message-----
> > > From: help|at|gaussian.com [mailto:help|at|gaussian.com]
> > > Sent: 03 June 2005 22:58
> > > To: ben sattelle
> > > Subject: Re: AIM in g03
> > >
> > >
> > >
> > >     Dr. Sattelle,
> > >
> > >     RWF 524 is the final MO coefficients from the converged SCF. 
> > > What is the rest of the route that generates this error?
> > >
> > >
> > > On Fri, Jun 03, 2005 at 09:10:23AM +0100, ben sattelle wrote:
> > >
> > > >Dear sir madam,
> > > >
> > > >I receive the following error when attempting AIM population
> analysis
> > > >with the route card aim=charges ...
> > > >
> > >
> >
> >---------------------------------------------------------------------
> >-
> > > > This link is based on concepts and algorithms described in:
> > > > JCP 106 (1997) 3607,    JCP 105 (1996) 8741,
> > > > MolPhys 88 (1996) 621,  CPL 255 (1996) 315,      CPL 256 (1996)
> 449,
> > > > MolPhys 84 (1995) 707,  JCompChem 16 (1995) 1394,
> > > > CPL 219 (1994) 151,     CPL 203 (1993) 137,      CPL 194 (1992)
> 73,
> > > > JACS 114 (1992) 4392,   THEOCHEM 255 (1992) 9,   JACS 113 (1991)
> > > >
> > > 4142,
> > >
> > > > IJQC S24 (1990) 15.
> > > >
> > > > Accuracy reduced in fast calculations of atomic charges. 
> > > > (Spin)orbitals with zero occupancies ignored. Primitives 
> > > > contributing lt. 0.1E-04 neglected in density
> > > >
> > > calculations.
> > >
> > > > PrimPairs contributing lt. 0.1E-04 neglected in atomic
> integrations.
> > > >
> > > > MxBpIt=10, SBpMax= 2.0, NGrd=20, LookUp=100, NTrig=20,
> > > >
> > > GueDis=0.1E-05,
> > >
> > > > HowFar= 5.0, PraInf=20.0, RScale= 2.0, NInCho= 7, RtFSec=20.0, 
> > > > TolerR=0.1E-09, NInGrd=20, EpsInt=0.10E-01, EpsSfF= 6.0, 
> > > > NStRK=20, IPrSma=0, MItLoc=10, ITlLoc= 7, IDcInt=10, IPrLoc=0.
> > > >
> > > >
> > >
> ----------------------------------------------------------------------
> > >
> > > >
> > > > Using densities on the checkpoint file.
> > > >
> > > >
> > > >
> > >
> **********************************************************************
> > >
> > > >
> > > >        Properties of atoms in molecules using the SCF density.
> > > >
> > > >
> > > >
> > >
> **********************************************************************
> > >
> > > >
> > > > Operation on file out of range.
> > > >FileIO: IOper= 2 IFilNo(1)=  -524 Len=      252004 IPos=
> 0
> > > >
> > > Q=
> > >
> > > >182901706792
> > > >
> > > >
> > > > dumping /fiocom/, unit = 1 NFiles =    54 SizExt =    524288
> WInBlk
> > =
> > > >512
> > > >                   defal = T LstWrd =     4482048 FType=2
> > FMxFil=10000
> > > >
> > > > Number           0          0        501        502        503
> > > >507        508        514
> > > > Base       3707904    4461568     423424     435712     583680
> > > >584192    1303040    2195456
> > > > End        3957760    4482048     424424     479812     583960
> > > >844196    1303070    2321709
> > > > End1       3957760    4482048     424448     480256     584192
> > > >844288    1303552    2321920
> > > > Wr Pntr    3707904    4461568     423424     435712     583680
> > > >584192    1303040    2195456
> > > > Rd Pntr    3707904    4461568     423424     435712     583680
> > > >584192    1303040    2195456
> > > > Length      249856      20480       1000      44100        280
> > > >260004         30     126253
> > > >
> > > > Number         515        516        517        518        520
> > > >521        522        523
> > > > Base       1690112    1311232    3690496    3311616    1309696
> > > >1293312    3707392    3706368
> > > > End        2195124    1689991    3706058    3690375    1309706
> > > >1293347    3707889    3707362
> > > > End1       2195456    1690112    3706368    3690496    1310208
> > > >1293824    3707904    3707392
> > > > Wr Pntr    1690112    1311232    3690496    3311616    1309696
> > > >1293312    3707392    3706368
> > > > Rd Pntr    1690112    1311232    3690496    3311616    1309696
> > > >1293312    3707392    3706368
> > > > Length      505012     378759      15562     378759         10
> > > >35        497        994
> > > >
> > > > Number         524        528        532        551        552
> > > >559        562        563
> > > > Base       3958272    4208128    4335104    1292288    1291264
> > > >1298432    1084928    4334592
> > > > End        4207766    4334381    4461357    1292326    1291296
> > > >1298434    1291007    4335094
> > > > End1       4208128    4334592    4461568    1292800    1291776
> > > >1298944    1291264    4335104
> > > > Wr Pntr    3958272    4208128    4335104    1292288    1291264
> > > >1298432    1084928    4334592
> > > > Rd Pntr    3958272    4208128    4335104    1292326    1291264
> > > >1298432    1291007    4334592
> > > > Length      249494     126253     126253         38         32
> > > >2     206079        502
> > > >
> > > > Number         565        570        577        579        580
> > > >581        582        583
> > > > Base       1302528     844288    1300992    1291776    1297408
> > > >1301504    1299456    1298944
> > > > End        1302702    1084288    1301042    1291807    1298431
> > > >1302070    1300962    1298976
> > > > End1       1303040    1084416    1301504    1292288    1298432
> > > >1302528    1300992    1299456
> > > > Wr Pntr    1302528     844288    1300992    1291776    1297408
> > > >1301504    1299456    1298944
> > > > Rd Pntr    1302528     844288    1300992    1291776    1297408
> > > >1301504    1299456    1298944
> > > > Length         174     240000         50         31       1023
> > > >566       1506         32
> > > >
> > > > Number         584        598        603        605        606
> > > >619        670        674
> > > > Base       1303552     480256    1310208    1310720    3957760
> > > >1304064    1293824    1084416
> > > > End        1303738     480258    1310209    1310721    3958257
> > > >1308581    1297149    1084727
> > > > End1       1304064     480768    1310720    1311232    3958272
> > > >1308672    1297408    1084928
> > > > Wr Pntr    1303552     480256    1310208    1310720    3957760
> > > >1304064    1293824    1084416
> > > > Rd Pntr    1303552     480256    1310208    1310720    3957760
> > > >1304064    1297149    1084416
> > > > Length         186          2          1          1        497
> > > >4517       3325        311
> > > >
> > > > Number         685        695        698        742        989
> > > >991        992        993
> > > > Base       2321920    1308672    1292800    2571776     424448
> > > >429056     428544     422912
> > > > End        2571414    1309661    1292986    3311360     428448
> > > >435618     428553     423112
> > > > End1       2571776    1309696    1293312    3311616     428544
> > > >435712     429056     423424
> > > > Wr Pntr    2321920    1308672    1292800    2571776     424448
> > > >429056     428544     422912
> > > > Rd Pntr    2321920    1308672    1292800    2571776     424448
> > > >435618     428553     423112
> > > > Length      249494        989        186     739584       4000
> > > >6562          9        200
> > > >
> > > > Number         994        995        996        997        998
> > > >999
> > > > Base         40448     422400      41472      41984      40960
> > > >480768
> > > > End          40478     422420      41672     421996      41060
> > > >583272
> > > > End1         40960     422912      41984     422400      41472
> > > >583680
> > > > Wr Pntr      40448     422400      41472      41984      40960
> > > >480768
> > > > Rd Pntr      40478     422420      41672     421996      41060
> > > >483272
> > > > Length          30         20        200     380012        100
> > > >102504
> > > >
> > > >
> > > > dumping /fiocom/, unit = 2 NFiles =    30 SizExt =         0
> WInBlk
> > =
> > > >64
> > > >                   defal = F LstWrd =     2564288 FType=2
> > FMxFil=10000
> > > >
> > > > Number           0          0        501        502        503
> > > >507        508        520
> > > > Base         44513    2564270     797017     798017    2563804
> > > >842117      43389    1933587
> > > > End         544511    2564288     798017     842117    2564084
> > > >1102121      43419    1933597
> > > > End1        544511    2564288     798017     842117    2564084
> > > >1102121      43419    1933597
> > > > Wr Pntr      44513    2564270     797017     798017    2563804
> > > >842117      43389    1933587
> > > > Rd Pntr      44513    2564270     797017     798017    2563804
> > > >842117      43389    1933587
> > > > Length      499998         18       1000      44100        280
> > > >260004         30         10
> > > >
> > > > Number         521        522        524        526        536
> > > >538        551        552
> > > > Base       1933667      43519    1933702    2183196     544511
> > > >670764    1933629    1933597
> > > > End        1933702      44513    2183196    2432690     670764
> > > >797017    1933667    1933629
> > > > End1       1933702      44513    2183196    2432690     670764
> > > >797017    1933667    1933629
> > > > Wr Pntr    1933667      43519    1933702    2183196     544511
> > > >670764    1933629    1933597
> > > > Rd Pntr    1933667      43519    1933702    2183196     544511
> > > >670764    1933629    1933597
> > > > Length          35        994     249494     249494     126253
> > > >126253         38         32
> > > >
> > > > Number         562        570        584        603        605
> > > >619        670        674
> > > > Base       1727508    1102121    1342121    2437239    2437207
> > > >2432690      40064    2563493
> > > > End        1933587    1342121    1342307    2563493    2437239
> > > >2437207      43389    2563804
> > > > End1       1933587    1342121    1342307    2563493    2437239
> > > >2437207      43389    2563804
> > > > Wr Pntr    1727508    1102121    1342121    2437239    2437207
> > > >2432690      40064    2563493
> > > > Rd Pntr    1727508    1102121    1342121    2563493    2437207
> > > >2432690      40064    2563493
> > > > Length      206079     240000        186     126254         32
> > > >4517       3325        311
> > > >
> > > > Number         695        698        989        993        997
> > > >998
> > > > Base       1342307    2564084    1343296    1347296    1347496
> > > >43419
> > > > End        1343296    2564270    1347296    1347496    1727508
> > > >43519
> > > > End1       1343296    2564270    1347296    1347496    1727508
> > > >43519
> > > > Wr Pntr    1342307    2564084    1343296    1347296    1347496
> > > >43419
> > > > Rd Pntr    1342307    2564084    1343296    1347296    1347496
> > > >43419
> > > > Length         989        186       4000        200     380012
> > > >100
> > > >
> > > >
> > > > dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288
> WInBlk
> > =
> > > >512
> > > >                   defal = T LstWrd =       65536 FType=2
> > FMxFil=10000
> > > >
> > > > Number           0
> > > > Base         40448
> > > > End          65536
> > > > End1         65536
> > > > Wr Pntr      40448
> > > > Rd Pntr      40448
> > > > Length       25088
> > > > Error termination in NtrErr:
> > > > NtrErr Called from FileIO.
> > > >
> > > >
> > > >... I wonder if you could help me get around this? is the error 
> > > >is
> > AIM
> > > >specific?
> > > >
> > > >Regards, Ben Sattelle.
> > > >
> > >
> > > --
> > > Douglas J. Fox
> > > Technical Support
> > > Gaussian, Inc.
> > > help|at|gaussian.com
> >
> > --
> > Douglas J. Fox
> > Technical Support
> > Gaussian, Inc.
> > help|at|gaussian.com
> 
> --
> Douglas J. Fox
> Technical Support
> Gaussian, Inc.
> help|at|gaussian.com



-- 
Douglas J. Fox
Technical Support
Gaussian, Inc.
help|at|gaussian.com
 

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request|at|ccl.net] On
Behalf Of Rachel Crespo
Sent: 22 June 2005 14:22
To: chemistry|at|ccl.net
Subject: CCL:About AIM analysis in Gaussian

Dear CCL members
I am interesting in Atom in Molecules (AIM) analysis. I know that G98
had the AIM keyword, nevertheless G03 do not have it. Are there any
technical problem with the AIM code in G98?  Why AIM were removed in
GO3?
Thanks 
Rachel



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From chemistry-request@ccl.net Wed Jun 22 13:05:19 2005
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From: help|at|gaussian.com
To: chemistry|at|ccl.net
Subject: Re: CCL:CPCM models in gaussian 03
Message-ID: <20050622170555.GJ11381|at|gaussian.com>
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    Dr. Yoldi,

    There are two aspect to solvents, electrostatic and empirical 
corrections for cavitation and dispersion.  The electrostatic terms
only depend on the dielectric for the solvent and the cavity definition.
The latter is determined by the solute molecule.  The cavitation and
dispersion terms depend on various other physical parameters but are
optional.

    So for unknown solvents the first approach is to turn off the 
empirical terms and just use the electrostatic.  This is supplied with

#p  ...  SCRF=(PCM,Read)

and then after the structure

EPS=xxx.yyy NoDis NoCav NoRep

where xxx.yyy is the dielectric for your solvent.  This is necessary.
The others can be tricky to find.



On Wed, Jun 22, 2005 at 10:40:46AM +0100, i fffff1igo garcia yoldi wrote:
> Hi list.
> 
> I am trying to simulate a CPCM model in gaussian 03
> for some disolvents that are not described in l502.F. 
> 
> I would like to Know if I need to fill all the
> parameters (EPS, TCE, STEN...) for a CPCM calculation
> or only some of them.
> 
> I also need a good reference to find some physical
> properties of the disolvents (specially the surface
> tension and the thermal expansion coefficient).
> 
> Thanks in advance
> 
> 
> 
> 
> 	
> 	
> 		
> ___________________________________________________________ 
> Yahoo! Messenger - NEW crystal clear PC to PC calling worldwide with voicemail http://uk.messenger.yahoo.com
> 
> 
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-- 
Douglas J. Fox
Technical Support
Gaussian, Inc.
help|at|gaussian.com


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Dear Rachel,

As far as I know you may still use AIM keyword in G03, although I did not find any mention about it in the manual. But probably I just overlooked it. Unfortunately, this procedure almost never converges.

Best regards,
Igor Avilov.

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request|at|ccl.net]On
Behalf Of Rachel Crespo
Sent: mercredi 22 juin 2005 15:22
To: chemistry|at|ccl.net
Subject: CCL:About AIM analysis in Gaussian


Dear CCL members
I am interesting in Atom in Molecules (AIM) analysis. I know that G98
had the AIM keyword, nevertheless G03 do not have it. Are there any
technical problem with the AIM code in G98?  Why AIM were removed in
GO3?
Thanks 
Rachel



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Dear netters;
=20
Can somebody tell me where I can find the experimental crystal or
molecular=20
structure of the alkaloid solanidine ?
=20
Thanks in advance. Best regards,
=20
                                                         Daniel
=20
*********************************************************************
                  Dr. Daniel Glossman-Mitnik
                          Grupo QCOSMO - CIMAV
Qu=EDmica Computacional, Simulaci=F3n y Modelado Molecular
        Miguel de Cervantes 120 - Comp. Ind. Chihuahua
                  Chihuahua, Chih. 31109 - MEXICO
        Tel.: (52) 614 4391151     FAX: (52) 614 4391130
        Part.: (52) 614 4987113    Cel.: (52) 614 1635322
           E-mail:   <mailto:daniel.glossman :: cimav.edu.mx>
daniel.glossman :: cimav.edu.mx
                         <mailto:dglossman :: prodigy.net.mx>
dglossman :: prodigy.net.mx
*********************************************************************
=20
=20

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<p class=3DMsoNormal><span class=3DSpellE><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>Dear</span></font></span><fo=
nt
size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial'> <span
class=3DSpellE>netters</span>;<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'>Can somebody tell me =
where I
can find the experimental crystal or <span =
class=3DGramE>molecular</span> <o:p></o:p></span></font></p>

<p class=3DMsoNormal><span class=3DGramE><font size=3D2 =
face=3DArial><span lang=3DEN-US
style=3D'font-size:10.0pt;font-family:Arial;mso-ansi-language:EN-US'>stru=
cture</span></font></span><font
size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:10.0pt;font-family:Arial;
mso-ansi-language:EN-US'> of the alkaloid <span =
class=3DSpellE>solanidine</span>
?<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'><o:p>&nbsp;</o:p></span=
></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'>Thanks in advance. =
Best
regards,<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
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></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span lang=3DEN-US =
style=3D'font-size:
10.0pt;font-family:Arial;mso-ansi-language:EN-US'><span
style=3D'mso-spacerun:yes'>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0
</span>Daniel<o:p></o:p></span></font></p>

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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Dr. Daniel
Glossman-Mitnik</span></font><span =
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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
Grupo&nbsp;QCOSMO - CIMAV</span></font><span =
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<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span
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Computacional, Simulaci=F3n y Modelado Molecular</span></font><span
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<p class=3DMsoNormal><font size=3D3 face=3D"Bookman Old Style"><span
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Style"><span
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Date: Wed, 22 Jun 2005 17:30:53 -0400
From: Silviu Zilberman <silviu _+_ Princeton.EDU>
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Subject: accuracy of relative energies with DFT
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Hi,

I have been studying transition metal complexes with DFT (PBE 
xc-functional). I think that a typical accuracy of PBE is around 10 
kcal/mol.

I was wondering, when comparing very similar isomers, should I expect 
higher accuracy in the relative total energies. I have seen papers 
reporting differences of ~1 kcal/mol, but is it reliable?

Thanks, SIlviu.


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Date: Wed, 22 Jun 2005 21:06:03 +0100
From: Laurence Cuffe <Laurence.Cuffe _+_ ucd.ie>
Subject: Re: CCL:problem with geometry optimization on G03
To: chemistry _+_ ccl.net
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----- Original Message -----
From: Ricardo Oliveira <organicjewellery _+_ yahoo.com>
Date: Wednesday, June 22, 2005 5:34 pm
Subject: CCL:problem with geometry optimization on G03

> Dear all,
> 
> I have been doing optimization of silver and copper
> open shell complexes using DFT(b3lyp), and I often get
> the following error message:
> 
> 
> 
> Stoichiometry    C20H20CuN4(2+,2)
> Framework group 
> D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
> Deg. of freedom    22
> Full point group                 D2H     NOp   8
> Omega: Change in point group or standard orientation.
In theory iop(2/16=1) is supposed to continue the job despite the
symmetry change. There used to be some memory allocation isues around
this which would cause older versions of gausian to crash subsequently
with a FIOCOM error but hopefully
these have been resolved in G03!
All the best
Dr Laurence Cuffe
> 
> Old FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
> New FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
> Error termination via Lnk1e in
> /usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
> Job cpu time:  0 days  0 hours 25 minutes  6.9
> seconds.
> File lengths (MBytes):  RWF=    188 Int=      0 D2E= 
>    0 Chk=     22 Scr=      1
> 
> Does anyone know how to avoid this?
> 
> Thanks
> 
> Ricardo O Esplugas
> Chemistry Dept
> Sussex University
> UK
> 
> 
> 
>        	
> ____________________________________________________ 
> Yahoo! Sports 
> Rekindle the Rivalries. Sign up for Fantasy Football 
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From chemistry-request@ccl.net Wed Jun 22 20:01:52 2005
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Date: Thu, 23 Jun 2005 09:59:01 +1000
From: Christopher Thompson <cdth _+_ unimelb.edu.au>
Subject: Re: CCL:problem with geometry optimization on G03
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Ricardo,

Have you tried using the nosymm keyword? Alternatively try starting  
with a slightly warped geometry. See if that helps.

Chris

On 23/06/2005, at 2:34 AM, Ricardo Oliveira wrote:

> Dear all,
>
> I have been doing optimization of silver and copper
> open shell complexes using DFT(b3lyp), and I often get
> the following error message:
>
>
>
>  Stoichiometry    C20H20CuN4(2+,2)
>  Framework group
> D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
>  Deg. of freedom    22
>  Full point group                 D2H     NOp   8
>  Omega: Change in point group or standard orientation.
>
>  Old FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
>  New FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
>  Error termination via Lnk1e in
> /usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
>  Job cpu time:  0 days  0 hours 25 minutes  6.9
> seconds.
>  File lengths (MBytes):  RWF=    188 Int=      0 D2E=
>     0 Chk=     22 Scr=      1
>
> Does anyone know how to avoid this?
>
> Thanks
>
> Ricardo O Esplugas
> Chemistry Dept
> Sussex University
> UK
>
>
>
> 		
> ____________________________________________________
> Yahoo! Sports
> Rekindle the Rivalries. Sign up for Fantasy Football
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>
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Fax. +61 3 9347 5180

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Ricardo,


Have you tried using the nosymm keyword? Alternatively try starting
with a slightly warped geometry. See if that helps.


Chris


On 23/06/2005, at 2:34 AM, Ricardo Oliveira wrote:


<excerpt>Dear all,


I have been doing optimization of silver and copper

open shell complexes using DFT(b3lyp), and I often get

the following error message:




 Stoichiometry    C20H20CuN4(2+,2)

 Framework group 

D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]

 Deg. of freedom    22

 Full point group                 D2H     NOp   8

 Omega: Change in point group or standard orientation.


 Old FWG=D02H

[O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)

 New FWG=D02H

[O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]

 Error termination via Lnk1e in

/usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.

 Job cpu time:  0 days  0 hours 25 minutes  6.9

seconds.

 File lengths (MBytes):  RWF=    188 Int=      0 D2E= 

    0 Chk=     22 Scr=      1


Does anyone know how to avoid this?


Thanks


Ricardo O Esplugas

Chemistry Dept

Sussex University

UK




		

____________________________________________________ 

Yahoo! Sports 

Rekindle the Rivalries. Sign up for Fantasy Football 

http://football.fantasysports.yahoo.com



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</excerpt><fontfamily><param>Lucida Grande</param><smaller>Dr
Christopher Thompson

Laser Spectroscopy Group

School of Chemistry

University of Melbourne

VIC, Australia, 3010.

Ph. +61 3 8344 8163

Fax. +61 3 9347 5180</smaller></fontfamily>


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From chemistry-request@ccl.net Wed Jun 22 17:07:33 2005
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Subject: Re: CCL:problem with geometry optimization on G03
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Hi
Probably your system reach te highest group of symmetry

Gaussian than stop calculations by default

try to add NOSYMM option to your input

> Dear all,
>
> I have been doing optimization of silver and copper
> open shell complexes using DFT(b3lyp), and I often get
> the following error message:
>
>
>
>  Stoichiometry    C20H20CuN4(2+,2)
>  Framework group
> D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
>  Deg. of freedom    22
>  Full point group                 D2H     NOp   8
>  Omega: Change in point group or standard orientation.
>
>  Old FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
>  New FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
>  Error termination via Lnk1e in
> /usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
>  Job cpu time:  0 days  0 hours 25 minutes  6.9
> seconds.
>  File lengths (MBytes):  RWF=    188 Int=      0 D2E=
>     0 Chk=     22 Scr=      1
>
> Does anyone know how to avoid this?
>
> Thanks
>
> Ricardo O Esplugas
> Chemistry Dept
> Sussex University
> UK
>
>
>
>
> ____________________________________________________
> Yahoo! Sports
> Rekindle the Rivalries. Sign up for Fantasy Football
> http://football.fantasysports.yahoo.com
>
>
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-- 
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Date: Wed, 22 Jun 2005 21:06:10 +0100
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----- Original Message -----
From: Ricardo Oliveira <organicjewellery _+_ yahoo.com>
Date: Wednesday, June 22, 2005 5:34 pm
Subject: CCL:problem with geometry optimization on G03

> Dear all,
> 
> I have been doing optimization of silver and copper
> open shell complexes using DFT(b3lyp), and I often get
> the following error message:
> 
> 
> 
> Stoichiometry    C20H20CuN4(2+,2)
> Framework group 
> D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
> Deg. of freedom    22
> Full point group                 D2H     NOp   8
> Omega: Change in point group or standard orientation.
> 
> Old FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
> New FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
> Error termination via Lnk1e in
> /usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
> Job cpu time:  0 days  0 hours 25 minutes  6.9
> seconds.
> File lengths (MBytes):  RWF=    188 Int=      0 D2E= 
>    0 Chk=     22 Scr=      1
> 
> Does anyone know how to avoid this?
> 
> Thanks
> 
> Ricardo O Esplugas
> Chemistry Dept
> Sussex University
> UK
> 
> 
> 
>        	
> ____________________________________________________ 
> Yahoo! Sports 
> Rekindle the Rivalries. Sign up for Fantasy Football 
> http://football.fantasysports.yahoo.com
> 
> 
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