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Re: The first SCF step is a disaster

Alex Granovsky
gran@classic.chem.msu.su


Dear David,

could you please send me the complete input file (with orbitals),
as well as the input file that generates your input orbitals?

Kind regards,
Alex Granovsky


On Thu Mar 10 '16 2:21am, David Shobe wrote
-------------------------------------------
>I am having SCF convergence difficulty (and there aren't even transition metals in my molecule!).  I am new at Firefly, and this is my first attempt to use GUESS=MOREAD.

>I copy the first 10 SCF iterations of my output below.  The results (iteration 3 and beyond) vary according to which parameters I have selected in $SCF, but iterations 1 and 2 are always the same no matter what I put in $SCF!  I assume iteration 1 is the wavefunction I read in from GUESS=MOREAD, but why does iteration 2 make that first, disastrous SCF step?  

> DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T
> SCHWARZ INEQUALITY OVERHEAD:     41019 INTEGRALS, CPU TIME=        0.03

>                                                                              NONZERO    BLOCKS
> ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE     ORB. GRAD      INTEGRALS   SKIPPED
>   1  0  0  -388.903748740  -388.903748740**************   0.000000000       72600037  81761217
>   2  1  0  -276.111387353   112.792361387**************   0.869472191       80744208  81131630
>   3  2  0  -338.212891275   -62.101503922**************   1.285866356       80778736  81129727
>   4  3  0************************************************************       77667278  81352497
>   5  4  0************************************************************       81041056  81123783
>   6  0  0    64.831233214******************************   1.965860844       81302263  81102913
>   7  1  0   104.155503738    39.324270524**************   0.895286223       80819938  81128165
>   8  2  0-21382.575588159-21486.731091897****************************       80944456  81124231
>   9  3  0   -90.114643710 21292.460944449**************   0.732336451       80833808  81123917
>  10  4  0  -185.881527362   -95.766883652**************   3.334914872       80871551  81124031

>If it helps, the input file starts as below.  Again, I have tried several options in $SCF, no change in iteration 1 and 2.  The $VEC is taken from a punch file of a HF/DZV(d,p) job at the same geometry.

>!
> $CONTRL
>    SCFTYP=RHF  INTTYP=HONDO ICUT=11 ITOL=30  
>    RUNTYP=ENERGY  MPLEVL=4 UNITS=ANGS
> $END                            
> $SYSTEM TIMLIM=3600 MEMORY=36000000 $END                                          
> $SCF    DIRSCF=.True.  $END                                                    
> $GUESS  GUESS=MOREAD  NORB=240 EXTRA=.T. $END        
> $EXTRAF
>    NEXTRA(1)=4,4,4,4,4,4,4,4,4,4                    !DIFFSP for 10 C
>    NEXTRA(11)=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1   !DIFFS  for 18 H
> $END                                            
> $BASIS  GBASIS=DZV NPFUNC=1 NDFUNC=1 DIFFSP=1 DIFFS=1  $END                                      
> $ELMOM  IEMOM=2 WHERE=COMASS $END        
> $MP4    SDTQ=.T. $END                                    
> $DATA                                                                          
>2,2,5,5-tetramethyl-3-hexyne RMP4/DZV(d,p)++//RMP2/DZV(d,p)                                      
>DNH 3

> C_3         6.0   0.0000000000   0.0000000000  -0.6171527518
> C_2         6.0   0.0000000000   0.0000000000  -2.0934695855
> C_1A        6.0   1.4521398958   0.0000000000  -2.6001055211
> H_1AA       1.0   1.9835899449   0.8863051714  -2.2440032755
> H_1AC       1.0   1.4664232611   0.0000000000  -3.6950540786
> $END                                                                          
> $VEC
> 1  1-7.05806381E-03-2.34618262E-04 4.28989286E-04 0.00000000E+00 0.00000000E+00
> 1  2-3.13369076E-04 0.00000000E+00 0.00000000E+00 5.72390159E-04 7.12360225E-06
> 1  3 7.12360225E-06-1.27864732E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00

>


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