Ceilidh ... Re^2: The first SCF step is a disaster

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Re^2: The first SCF step is a disaster

David Shobe
avidshobe@yahoo.com

I don't have the original input file that generated the orbitals, but it was something like this.

--David

On Thu Mar 10 '16 11:16pm, Alex Granovsky wrote
-----------------------------------------------
>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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Fri Mar 11 '16 1:19am

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