Subject: Help!: BaO optimization with GAMESS

From: [email-masked]
Date: Fri, 16 Jul 1999 13:15:38 -0400 (EDT)

Hi all:

I'm tring to perform a geometry optimization and hessian analysis for BaO with GAMESS. Unfortunately, SCF never converge, which I can not figure out.

It would be greatly appreciated if you could check my input file given as follow, and drop me a line of advice. 

Please send message to me directly by the email address " [email-masked] " as this would only be interested in to a person like me who is a beginer in computational chmistry.

Many thanks in advance.

Yeon Ami

------input file--------

 $CONTRL SCFTYP=RHF MULT=1 COORD=ZMTMPC NZVAR=1
  ECP=SBK RUNTYP=OPTIMIZE MAXIT=70 $END
 $SYSTEM TIMLIM=1440 $END
 $BASIS GBASIS=SBK $END
 $FORCE METHOD=NUMERIC VIBANL=.TRUE.
  TEMP(1)=298.15,398.15,498.15,598.15,698.15 
  PRTSCN=.TRUE. $END
 $GUESS GUESS=HUCKEL $END 
 $SCF DIRSCF=.TRUE. $END
 $STATPT HSSEND=.TRUE. NSTEP=100 $END
 $DATA
  BaO_3.mpc                                                                                
  C1
  Ba    0.000000  0    0.000000  0    0.000000  0    0   0   0
  O     2.620010  1    0.000000  0    0.000000  0    1   0   0
 $END

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---

From: Brian Salter-Duke <[email-masked]>
Date: Sun, 18 Jul 1999 12:55:40 +0930

>   O     2.620010  1    0.000000  0    0.000000  0    1   0   0
OK. I had a bit of time to potter about on a Sunday morning from home,
so here is what I did and some advice about how to handle this type of
problem. I am copying to CCL as others might want to add to what I 
say. I'll put the final result in a FAQ on my gamess page at:-

http://lacebark.ntu.edu.au/gamess/

1. Never run a runtyp=optimize case from guess=huckel unless it is
the most trivial of organic molecule (all 1st row atoms). Always
get a single point to converge first and use the $VEC group from
the PUNCH file (*.dat) with guess=moread.

2. Always run a exetyp=check. This gave a warning about the geometry
which in hindsight I should perhaps have followed up first.

3. If straight guess=huckel does not converge try different convergence
methods, such as level shifting (shift=.T.) and diis=.T. 

4. For heavy atoms sometimes guess=hcore works better.

5. Use symmetry. For BaO we expect the px and py MOs to be degenerate
so I used C4v.

I simplified the input to use straight cartesians as these are
usually the best and easiest for linear molecules.

In this case I remembered a problem with guess=huckel for ECP so
I went straight to guess=hcore with diis=.T. and shift=.T. You have 
to turn off soscf - soscf=.F. I raised maxit although this rarely
works. It did not in this case. I then lowered R to 1.62. It then 
converged in 23 iterations. 

At this point and only at this point, you can start an optimize
run as below. It gave a final R of 2.356.

Note I commneted out $FORCE and $STATPT as neither is really needed.

 $CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE
  ECP=SBK MAXIT=200 $END
 $SYSTEM TIMLIM=1440 $END
 $BASIS GBASIS=SBK $END
! $FORCE METHOD=NUMERIC VIBANL=.TRUE.
!  TEMP(1)=298.15,398.15,498.15,598.15,698.15 
!  PRTSCN=.TRUE. $END
 $GUESS GUESS=MOREAD NORB=16 $END 
 $SCF DIRSCF=.TRUE. $END
! $STATPT HSSEND=.TRUE. NSTEP=100 $END
 $DATA
  BaO_3.mpc                                                                     
CNV      4

BA         56.0       .0000000000       .0000000000       .0000000000
   SBKJ   0
       
O           8.0       .0000000000       .0000000000      1.6200100000
   SBKJ   0
       
 $END      
--- RHF ORBITALS --- GENERATED AT 18:44:16 CST 17-JUL-1999
  BaO_3.mpc                                                                     
E(RHF)=      -15.9445190712, E(NUC)=    3.9198072795,   23 ITERS
 $VEC
 1  1 3.45898912E-02 0.00000000E+00 0.00000000E+00-4.70877960E-02-2.48386369E-02
 1  2 0.00000000E+00 0.00000000E+00 1.88681050E-02 7.89229375E-01 0.00000000E+00
 1  3 0.00000000E+00-1.15745561E-01 2.54683877E-01 0.00000000E+00 0.00000000E+00
 1  4 9.81385505E-02
 2  1 0.00000000E+00-3.45717848E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 2  2 1.68715512E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.20510533E-01
 2  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.23850210E-01 0.00000000E+00
 2  4 0.00000000E+00
 3  1 0.00000000E+00 0.00000000E+00-3.45717848E-02 0.00000000E+00 0.00000000E+00
 3  2 0.00000000E+00 1.68715512E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 3  3 7.20510533E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.23850210E-01
 3  4 0.00000000E+00
 4  1-5.70200110E-01 0.00000000E+00 0.00000000E+00 4.60069283E-01 2.21679249E-01
 4  2 0.00000000E+00 0.00000000E+00 9.71434611E-02-5.75772983E-02 0.00000000E+00
 4  3 0.00000000E+00 6.19368532E-01 7.67026987E-02 0.00000000E+00 0.00000000E+00
 4  4 1.53949681E-01
 5  1 3.05436239E-01 0.00000000E+00 0.00000000E+00-1.38642019E-01 6.13393382E-01
 5  2 0.00000000E+00 0.00000000E+00 2.93957167E-02-8.88766045E-02 0.00000000E+00
 5  3 0.00000000E+00 4.07511454E-01-6.51816753E-02 0.00000000E+00 0.00000000E+00
 5  4 1.31924368E-01
 6  1 0.00000000E+00-7.41809083E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
 6  2 1.06874072E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.00615874E-02
 6  3 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.16661799E-02 0.00000000E+00
 6  4 0.00000000E+00
 7  1 0.00000000E+00 0.00000000E+00-7.41809083E-02 0.00000000E+00 0.00000000E+00
 7  2 0.00000000E+00 1.06874072E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 7  3-2.00615874E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.16661799E-02
 7  4 0.00000000E+00
 8  1 2.68770175E-01 0.00000000E+00 0.00000000E+00-7.66507354E-01-5.00892068E-02
 8  2 0.00000000E+00 0.00000000E+00 1.47300984E+00 1.18090345E-03 0.00000000E+00
 8  3 0.00000000E+00-2.38828490E-01-8.61285734E-02 0.00000000E+00 0.00000000E+00
 8  4-6.31283095E-02
 9  1 0.00000000E+00 1.84224646E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 9  2-1.45092573E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.75495917E-02
 9  3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.48782475E-01 0.00000000E+00
 9  4 0.00000000E+00
10  1 0.00000000E+00 0.00000000E+00 1.84224646E+00 0.00000000E+00 0.00000000E+00
10  2 0.00000000E+00-1.45092573E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10  3-4.75495917E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.48782475E-01
10  4 0.00000000E+00
11  1 5.91968317E-01 0.00000000E+00 0.00000000E+00 1.78058479E+00-1.53756833E-01
11  2 0.00000000E+00 0.00000000E+00-1.10157534E+00-3.75786092E-02 0.00000000E+00
11  3 0.00000000E+00-2.44075957E-01-4.50927262E-01 0.00000000E+00 0.00000000E+00
11  4-2.89157377E-01
12  1-1.90928085E+00 0.00000000E+00 0.00000000E+00 4.85872686E-02 1.99448038E+00
12  2 0.00000000E+00 0.00000000E+00-6.79296832E-02 1.63063587E-01 0.00000000E+00
12  3 0.00000000E+00-5.03792440E-01-1.47454809E-01 0.00000000E+00 0.00000000E+00
12  4 5.42310037E-01
13  1 0.00000000E+00-3.84858838E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
13  2 1.94375882E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.19484227E-01
13  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.15309208E+00 0.00000000E+00
13  4 0.00000000E+00
14  1 0.00000000E+00 0.00000000E+00-3.84858838E-01 0.00000000E+00 0.00000000E+00
14  2 0.00000000E+00 1.94375882E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
14  3-9.19484227E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.15309208E+00
14  4 0.00000000E+00
15  1 3.26416733E-01 0.00000000E+00 0.00000000E+00-4.39984400E-01-5.43097900E-01
15  2 0.00000000E+00 0.00000000E+00 1.51911747E-01-1.02476175E+00 0.00000000E+00
15  3 0.00000000E+00-5.66848942E-01 1.22626822E+00 0.00000000E+00 0.00000000E+00
15  4 8.46511108E-01
16  1-1.17349267E+00 0.00000000E+00 0.00000000E+00-5.35157245E-01 8.36680217E-01
16  2 0.00000000E+00 0.00000000E+00 2.86528886E-01-1.08975712E+00 0.00000000E+00
16  3 0.00000000E+00 3.07828227E-01 1.55537045E+00 0.00000000E+00 0.00000000E+00
16  4-5.36504385E-01
 $END
8POPULATION ANALYSIS
BA            .90933   1.09067    .98984   1.01016
O            7.09067  -1.09067   7.01016  -1.01016
0MOMENTS AT POINT    1 X,Y,Z=   .000000   .000000   .318170
0DIPOLE        .000000   .000000 -4.144363

Well, there you have it. Anyone care to improve my tips. This
really is a FAQ.

Cheers, Brian.
-- 
        Associate Professor Brian Salter-Duke (Brian Duke)
Chemistry, Faculty of Science, IT and Education, Northern Territory University,
          Darwin, NT 0909, Australia.  Phone (61) (0)8-89466702
e-mail: [email-masked]  or [email-masked]