Alex Granovsky
gran@classic.chem.msu.su
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
>