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Alex Granovsky
gran@classic.chem.msu.su

We cannot reproduce your problem with molecule2.inp input file.
The only problem we see is that SCF does not converge for
fragment 1. Perhaps you need to use a different set of SCF options
(e.g. vshift=0.2 etc...) to converge SCF.

The output file is attached.

All the best,
Alex Granovsky








On Tue Nov 22 '16 1:51am, Adebayo A. Adeniyi wrote
--------------------------------------------------
>Dear Prof. Alex,

>Kindly let me know if you have been able to find possible solution to the stated problem.

>Thanks.

>Kind regards,

>On Wed Nov 16 '16 3:13pm, Adebayo A. Adeniyi wrote
>--------------------------------------------------
>>Dear Prof. Alex,

>>Greetings.

>>Kindly see the attached basis set file that was used and a much smaller geometry that also gave the same problem.

>>The basis set was actually downloaded from: https://bse.pnl.gov/bse/portal

>>Thanks.
>>
>>
>>On Thu Nov 10 '16 6:03pm, Alex Granovsky wrote
>>----------------------------------------------
>>>Dear Adebayo,

>>>could you please provide me the basis set definition file for DZP-DKH
>>>basis set? In addition, do you perhaps have input file for a smaller
>>>system that reproduce the problem?

>>>All the best,
>>>Alex
>>>
>>>
>>>
>>>On Thu Nov 10 '16 9:35am, Adebayo A. Adeniyi wrote
>>>--------------------------------------------------
>>>>Dear Prof. Alex,

>>>>Greetings.

>>>>I wish to know if you have been able to resolve the stated problem for me.

>>>>Thanks.
>>>>
>>>>
>>>>On Mon Oct 31 '16 11:03pm, Alex Granovsky wrote
>>>>-----------------------------------------------
>>>>>Dear Adebayo,

>>>>>I'll look into this problem. I'll keep you in touch.

>>>>>All the best,
>>>>>Alex
>>>>>
>>>>>
>>>>>
>>>>>On Sat Oct 29 '16 10:24am, Adebayo A. Adeniyi wrote
>>>>>---------------------------------------------------
>>>>>>I want to compute the NEDA properties with the keyword NOBOND in order to e able to group into two group the  ruthenium compound where the first group is atom  "Ru" and and second group are atoms of the "Ligands".

>>>>>>Kindly see the attachment for one of the input file.
>>>>>>
>>>>>>
>>>>>>
>>>>>>I got some of the compounds completed successfully but some got stock and never pass beyond the level of "ITER EX DEM  TOTAL ENERGY" as shown below no matter how long I run the simulation.

>>>>>>Can any one help me on how I can get this step converged quickly for all my system instead of one.

>>>>>>Here is the last step where it got stocked:
>>>>>>
>>>>>>
>>>>>>--------------
>>>>>>  Fragment  1:
>>>>>> --------------

>>>>>> ...... END OF ONE-ELECTRON INTEGRALS ......

>>>>>> CPU        TIME:   STEP =      3.20 ,  TOTAL =      553.8 SECONDS (    9.2 MIN)
>>>>>> WALL CLOCK TIME:   STEP =      3.28 ,  TOTAL =      559.0 SECONDS (    9.3 MIN)
>>>>>> CPU UTILIZATION:   STEP =     97.67° TOTAL =      99.07SCP> DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=F
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>NZERO    BLOCKS
>>>>>> ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
>>>>>>          * * *   INITIATING DIIS PROCEDURE   * * *
>>>>>>   1  0  0 -4411.567354173 -4411.567354173   2.882750073   1.226888790             -1        -1
>>>>>>   2  1  0 -4408.878804714     2.688549459   2.892510564   0.180883414             -1        -1
>>>>>>   3  2  0 -4412.073669963    -3.194865249   0.301516640   0.086860034             -1        -1
>>>>>>   .
>>>>>>   .
>>>>>>   .
>>>>>>   ******  0 -4412.603930203    -0.000001481   0.001177452   0.000066304             -1        -1

>>>>>>

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