From owner-chemistry@ccl.net Thu Dec  3 04:34:01 2009
From: "=?iso-8859-15?q?=D6d=F6n_Farkas?= farkas#chem.elte.hu" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL:G: Questions about linear dependence and basis set
Message-Id: <-40857-091203042630-1559-Njo/6XoxRiYG9oO2LQCSqw^^^server.ccl.net>
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Date: Thu, 3 Dec 2009 10:25:57 +0100
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Sent to CCL by: =?iso-8859-15?q?=D6d=F6n_Farkas?= [farkas~~chem.elte.hu]
Hi Ron,

I did not have the chance to see your input and make my own tests but I thi=
nk=20
what you should try is "Guess=3DAlways". It may or may not help.

Best wishes,

=D6d=F6n

Odon Farkas
Associate Professor
Laboratory of Chemical Informatics
Institute of Chemistry
E=F6tv=F6s Lor=E1nd University, Budapest
1/A P=E1zm=E1ny P=E9ter s=E9t=E1ny
H-1117 Budapest, Hungary
Cellphone: +36-30-2553111
On Wednesday 02 December 2009 22:47:49 Ronald C Bakus rbakus]*[chem.ucsb.ed=
u=20
wrote:
> Sent to CCL by: "Ronald C Bakus" [rbakus(_)chem.ucsb.edu]
> Ol Ga,
>   For the input I gave you, it completes one SCF cycle, and then fails to
> converge on the second, even with scf=3Dnosymm (and along with scf=3Dxqc)=
 and
> ub3lyp.  Im using G03 Rev E.01.
>
> Thanks,
> Ron
>
> > "Ol Ga eurisco1:-:pochta.ru"  wrote:
> >
> > Sent to CCL by: "Ol  Ga" [eurisco1=3D=3D=3Dpochta.ru]
> > Dear Ronald C. Bakus,
> >
> > I used geometry posted by you earlier but I changed slightly route - I
> > changed method to unrestricted (Ub3lyp). Also, I recommend to add NoSym=
m.
> > I observed smooth SCF-convergence before XQC began to performe.
> >
> > Cycle  15  Pass 1  IDiag  1:
> >  RMSU=3D  6.17D-09    CP:  6.72D-01  7.68D-01  9.51D-01  5.80D-01  7.61=
D-01
> >                     CP:  7.40D-01  9.08D-01  9.12D-01  8.16D-01  8.60D-=
01
> >                     CP:  8.93D-01  8.18D-01  7.10D-01  8.90D-01
> >  E=3D -1117.18461578981     Delta-E=3D        0.000000000079 Rises=3DF =
Damp=3DF
> >  DIIS: error=3D 1.15D-08 at cycle  15 NSaved=3D  15.
> >  NSaved=3D15 IEnMin=3D13 EnMin=3D -1117.18461578993     IErMin=3D15 Err=
Min=3D
> > 1.15D-08 ErrMax=3D 1.15D-08 EMaxC=3D 1.00D-01 BMatC=3D 2.74D-13 BMatP=
=3D 2.88D-12
> > IDIUse=3D1 WtCom=3D 1.00D+00 WtEn=3D 0.00D+00
> >  Coeff-Com: -0.140D-06 0.330D-06 0.303D-05 0.392D-05 0.829D-05 0.102D-04
> >  Coeff-Com: -0.102D-03-0.495D-03-0.180D-02-0.238D-02 0.363D-02 0.175D-01
> >  Coeff-Com:  0.164D+00 0.285D+00 0.535D+00
> >  Coeff:     -0.140D-06 0.330D-06 0.303D-05 0.392D-05 0.829D-05 0.102D-04
> >  Coeff:     -0.102D-03-0.495D-03-0.180D-02-0.238D-02 0.363D-02 0.175D-01
> >  Coeff:      0.164D+00 0.285D+00 0.535D+00
> >  Gap=3D     0.111 Goal=3D   None    Shift=3D    0.000
> >  Gap=3D     0.111 Goal=3D   None    Shift=3D    0.000
> >  RMSDP=3D4.49D-09 MaxDP=3D2.30D-07 DE=3D 7.87D-11 OVMax=3D 1.03D-07
> >
> >  SCF Done:  E(UB3LYP) =3D  -1117.18461579     A.U. after   15 cycles
> >              Convg  =3D    0.4487D-08             -V/T =3D  2.0098
> >  <Sx>=3D 0.0000 <Sy>=3D 0.0000 <Sz>=3D 0.0000 <S**2>=3D 0.0000 S=3D 0.0=
000
> >  <L.S>=3D 0.000000000000E+00
> >  KE=3D 1.106300942892D+03 PE=3D-6.771451539404D+03 EE=3D 2.455058951308=
D+03
> >  Annihilation of the first spin contaminant:
> >  S**2 before annihilation     0.0000,   after     0.0000
> >  DiagDN has N=3D   672 LTot=3D  2048 but NE2=3D     3 cannot use DSYEVD.
> >  Leave Link  502 at Tue Dec  1 08:49:35 2009, MaxMem=3D  131072000 cpu:=
  =20
> > 7983.5
> >
> >  QCSCF skips out because SCF is already converged.
> >
> >
> > What revision of Gaussian do you use? It is smart software. Thus, linear
> > dependence can be observed very rarely.
> >
> > Sincerely,
> >
> > Ol Ga
>
> -=3D This is automatically added to each message by the mailing script =
=3D-