Ceilidh ... Re: Converging issue on Calculating an Sb containing Ni Complex

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Re: Converging issue on Calculating an Sb containing Ni Complex

Alex Granovsky
gran@classic.chem.msu.su

Hello,

I'm sorry for delay with my reply.

Because there are no any explicit errors in your input file
I cannot guess what was the problem you faced. Nonetheless,
your input file is evidently sub-optimal.

I modified your input file a bit and ran on one of my computer systems. It didn't take long to complete.

Basically, I turned on direct SCF and use of DLCs during geometry
optimization. I also removed options that are too specific to be
used in a regular DFT geometry optimization run, and ran this job
both using UDFT and RDFT. As expected, the results are identical
because this system is in a singlet state. Note that UDFT takes
longer than RDFT, exactly as could be expected.

Attached please find my input and output files.

Hope this helps.

Kind regards,
Alex Granovsky

On Thu Jul 27 '17 10:52pm, Samuel wrote
---------------------------------------
>Hi,

>I have been doing a geometry optimization on an Sb containing Ni complex using different Basis set and Functionals (PB86 or MPW1PW91). But none of them seems to work. The calculation always terminate during the geometry search. There is not error popping up in the output file. I have attached the input to this thread. Could anyone help me?

>Thanks,
>Sam

>lt_nisbipr3
> $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE D5=.TRUE. $END
> $CONTRL MAXIT=650 ICHARG=0 MULT=1 DFTTYP=MPW1PW91 $END
> $STATPT NSTEP=250 OPTTOL=0.0005 $END
> $SYSTEM TIMLIM=4800 MEMORY=80000000 AOINTS=DIST $END
> $P2P P2P=.T. DLB=.T. MXBUF=2048 $END
> $GUESS GUESS=HUCKEL $END
> $smp call64=.t. httfix=.f. httpar=.t. smppar=.t. $end
> $DATA
>UHF//lt_nisbipr3
>C1
>C 6.0 -0.90916038 -0.25505167 10.23213577
>N31 6
>
>H 1.0 -1.21826756 0.66927731 10.73050213
>N31 6
>
>C 6.0 -1.46018362 -0.26345375 8.79098034
>N31 6

>H 1.0 -1.15115952 -1.16465604 8.24858952
>N31 6

>H 1.0 -1.12820268 0.61625075 8.23258495
>N31 6

>H 1.0 -2.55758643 -0.25421536 8.82816696
> N31 6

>C 6.0 -1.41723204 -1.46878803 11.03744602
>N31 6

>H 1.0 -2.51525402 -1.46171021 11.03894329
>N31 6

>H 1.0 -1.08171177 -1.44082284 12.07872295
>N31 6

>H 1.0 -1.09154761 -2.41508961 10.58891010
>N31 6

>C 6.0 1.86883974 -1.38859296 11.92976284
>N31 6

>H 1.0 1.19824183 -2.25505781 11.88829422
>N31 6

>C 6.0 1.62774587 -0.62522686 13.25242424
>N31 6

>H 1.0 1.83752608 -1.28769767 14.10239697
>N31 6

>H 1.0 0.59994596 -0.25939015 13.33807087
>N31 6

>H 1.0 2.28808284 0.24533381 13.32491207
>N31 6

>C 6.0 3.33250213 -1.87665224 11.84269142
>N31 6

>H 1.0 4.02904320 -1.03403199 11.82970524
>N31 6

>H 1.0 3.50992608 -2.49070144 10.95400620
>N31 6

>H 1.0 3.56033182 -2.49010229 12.72481251
>N31 6

>C 6.0 1.92602074 -1.17758226 8.43903923
>N31 6

>H 1.0 1.33216381 -0.71167421 7.64504433
>N31 6

>C 6.0 1.60289776 -2.68533278 8.50664997
>N31 6

>H 1.0 1.88019490 -3.16546798 7.55870104
>N31 6

>H 1.0 0.53475147 -2.86293864 8.67451382
>N31 6

>H 1.0 2.16490960 -3.17879820 9.30689621
>N31 6

>C 6.0 3.41872883 -0.91310358 8.14682484
>N31 6

>H 1.0 4.06175423 -1.29838896 8.94521236
>N31 6

>H 1.0 3.60929799 0.15950280 8.03362846
>N31 6

>H 1.0 3.70331740 -1.40993714 7.21007919
>N31 6

>C 6.0 2.01897025 6.20877361 9.41333294
>N31 6

>H 1.0 1.82822227 5.89112759 8.38309956
>N31 6

>C 6.0 0.67302120 6.36351156 10.14572811
>N31 6

>H 1.0 0.82066876 6.61556339 11.20204830
>N31 6

>H 1.0 0.08354636 5.44521666 10.09743500
>N31 6

>H 1.0 0.09951362 7.17476702 9.67762089
>N31 6

>C 6.0 2.81318092 7.53417683 9.41798115
>N31 6

>H 1.0 2.21163893 8.31558990 8.93478775
>N31 6

>H 1.0 3.76143026 7.45772076 8.87435341
>N31 6

>H 1.0 3.02313614 7.86509418 10.44146347
>N31 6

>C 6.0 3.89204764 5.33464527 12.19430637
>N31 6

>H 1.0 3.05126691 5.95177460 12.53446579
>N31 6

>C 6.0 4.09216833 4.17817259 13.19857883
>N31 6

>H 1.0 4.88055563 3.49258161 12.86941910
>N31 6

>H 1.0 3.16898727 3.60483956 13.32773495
>N31 6

>H 1.0 4.38213682 4.59079409 14.17380142
>N31 6

>C 6.0 5.16170788 6.20729351 12.09059429
>N31 6

>H 1.0 5.41868496 6.59554148 13.08519077
>N31 6

>H 1.0 5.02416086 7.06189442 11.42002296
>N31 6

>H 1.0 6.01510048 5.61917162 11.73334885
>N31 6

>C 6.0 4.99724770 4.64992046 8.93773270
>N31 6

>H 1.0 5.57599592 5.52316236 9.26315212
>N31 6

>C 6.0 4.58518600 4.83364964 7.45923853
>N31 6
>
>H 1.0 5.48677444 4.84939861 6.83229780
>N31 6

>H 1.0 4.04400778 5.77054977 7.29377317
>N31 6

>H 1.0 3.94784069 4.00802660 7.12756634
>N31 6

>C 6.0 5.86446905 3.38225484 9.09459305
>N31 6

>H 1.0 5.31455755 2.50035191 8.74800110
>N31 6

>H 1.0 6.16665363 3.20153546 10.13085938
>N31 6

>H 1.0 6.76965904 3.48016119 8.48135853
>N31 6

>C 6.0 3.63345265 1.66190565 10.85428429
>N31 6

>I 53.0 1.14637661 2.68509769 7.81515360
>S 5
> 1 444750.0000000 0.0008900
> 2 66127.0000000 0.0069400
> 3 14815.0000000 0.0360900
> 4 4144.9000000 0.1356800
> 5 1361.2000000 0.3387800
>S 2
> 1 508.4400000 0.4365900
> 2 209.5900000 0.1837500
>S 1
> 1 81.9590000 1.0000000
>S 1
> 1 36.8050000 1.0000000
>S 1
> 1 13.4950000 1.0000000
>S 1
> 1 6.8859000 1.0000000
>S 1
> 1 2.5520000 1.0000000
>S 1
> 1 1.2088000 1.0000000
>S 1
> 1 0.2734000 1.0000000
>S 1
> 1 0.1009000 1.0000000
>P 4
> 1 2953.6000000 0.0122100
> 2 712.6100000 0.0858700
> 3 236.7100000 0.2949300
> 4 92.6310000 0.4784900
>P 1
> 1 39.7320000 1.0000000
>P 1
> 1 17.2730000 1.0000000
>P 1
> 1 7.9570000 1.0000000
>P 1
> 1 3.1529000 1.0000000
>P 1
> 1 1.3328000 1.0000000
>P 1
> 1 0.4947000 1.0000000
>P 1
> 1 0.2160000 1.0000000
>P 1
> 1 0.0829300 1.0000000
>D 3
> 1 261.9500000 0.0314400
> 2 76.7340000 0.1902800
> 3 27.5510000 0.4724700
>D 1
> 1 10.6060000 1.0000000
>D 1
> 1 3.4217000 1.0000000
>D 1
> 1 1.1370000 1.0000000
>
>I 53.0 0.26629323 3.03659177 12.16227818
>S 5
> 1 444750.0000000 0.0008900
> 2 66127.0000000 0.0069400
> 3 14815.0000000 0.0360900
> 4 4144.9000000 0.1356800
> 5 1361.2000000 0.3387800
>S 2
> 1 508.4400000 0.4365900
> 2 209.5900000 0.1837500
>S 1
> 1 81.9590000 1.0000000
>S 1
> 1 36.8050000 1.0000000
>S 1
> 1 13.4950000 1.0000000
>S 1
> 1 6.8859000 1.0000000
>S 1
> 1 2.5520000 1.0000000
>S 1
> 1 1.2088000 1.0000000
>S 1
> 1 0.2734000 1.0000000
>S 1
> 1 0.1009000 1.0000000
>P 4
> 1 2953.6000000 0.0122100
> 2 712.6100000 0.0858700
> 3 236.7100000 0.2949300
> 4 92.6310000 0.4784900
>P 1
> 1 39.7320000 1.0000000
>P 1
> 1 17.2730000 1.0000000
>P 1
> 1 7.9570000 1.0000000
>P 1
> 1 3.1529000 1.0000000
>P 1
> 1 1.3328000 1.0000000
>P 1
> 1 0.4947000 1.0000000
>P 1
> 1 0.2160000 1.0000000
>P 1
> 1 0.0829300 1.0000000
>D 3
> 1 261.9500000 0.0314400
> 2 76.7340000 0.1902800
> 3 27.5510000 0.4724700
>D 1
> 1 10.6060000 1.0000000
>D 1
> 1 3.4217000 1.0000000
>D 1
> 1 1.1370000 1.0000000

>Ni 28.0 2.18749094 2.25863576 10.34891510
>N31 6

>Sb 51.0 1.28431761 -0.11133572 10.24202442
>N21 3

>Sb 51.0 3.22588301 4.57633352 10.23718452
>N21 3

>O 8.0 4.64793825 1.24474132 11.29059887
> N31 6

> $END
>

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Wed Aug 23 '17 11:03pm

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