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