Recent Posts

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1
Hi,

did you check if the high values stem from points near to a nucleus?

Regards,
Uwe
2
Hello,

What are the units of electrostatic potential in turbomole? I thing the unit is H/e, but I see high values. I think there is some shift in the values, but nowhere can I find out how much.

Thank you for the help.
3
Riper / Re: Convergence problem
« Last post by Marek Sierka on March 15, 2019, 11:37:10 pm »
Hi,

did you finally manage to converge SCF?
4
Treatment of Solvation Effects with COSMO / Dummy atoms and COSMO
« Last post by cneiss on March 08, 2019, 11:44:47 am »
Dear developers,

I tried to perform some calculations using COSMO and a structure that contains dummy atoms.
Apart from the fact that cosmoprep seems not to be familiar with dummy atoms (atomtype "q") ,
the calculation seems only possible if I define a radius >0 for the dummy atoms.
But this is not exactly what I want, I want the dummy atoms to be ignored in the calculation.
(Finally, I want to calculate NICS using mpshift in connection with COSMO)

Would it be possible to implement dummy atoms for COSMO?

Kind regards,
Christian
5
Riper / Re: Convergence problem
« Last post by antti_karttunen on March 07, 2019, 05:14:06 pm »
Hi, did you also check the SCF Convergence FAQ at http://www.turbo-forum.com/index.php/topic,195.0.html?

Your original control file had "$scforbitalshift  closedshell=.05". Better to use automatic shifting. Here are some settings that are still rather "mild":
Code: [Select]
$scfdamp start=4.500 step=0.200 min=0.500
$scforbitalshift automatic 0.4
$scfiterlimit 200

By the way, is there some particular reason why you are using "gridsize 5" and "radsize 50" for DFT grids? Typically m-grids like "gridsize m4" offer good accuracy and performance.

In the end it could also be that your system is just rather difficult to converge with GGA-PBE.

Best,
Antti
6
Riper / Re: Convergence problem
« Last post by eliseo on March 07, 2019, 02:23:47 pm »
Hi again,

   using the desnue keyword, I can perform the unrestricted calculations for the periodic systems with two high-spin Fe(II) in the unit cell (desnue 8). However, in the restricted low-spin calculation the scf convergence is relatively fast but in the unrestricted high-spin I cannot reach the convergence and after some cycles the energy becomes completely crazy:

              | TOTAL ENERGY         =       -6977.7539894147    |
              | TOTAL ENERGY         =       -6948.8891499268    |
              | TOTAL ENERGY         =       -6966.1812162700    |
              | TOTAL ENERGY         =       -7003.9950034516    |
              | TOTAL ENERGY         =       -6996.5229609826    |
              | TOTAL ENERGY         =       -6982.0301324688    |
.....
              | TOTAL ENERGY         =       -6140.3417339576    |
              | TOTAL ENERGY         =       -2265.1918160646    |
              | TOTAL ENERGY         =       -2289.9961494947    |
              | TOTAL ENERGY         =       -4836.2935906069    |
              | TOTAL ENERGY         =        2140.9916183059    |
              | TOTAL ENERGY         =        2595.2900097573    |
              | TOTAL ENERGY         =        2758.9662267957    |
              | TOTAL ENERGY         =       -1287.5215532921    |
              | TOTAL ENERGY         =       11508.6752014039    |
              | TOTAL ENERGY         =       15459.9397246313   

I think that I don't have geometry problems, I tried as starting geometry the  one employed
for the low-spin state and also the experimental high-spin structure. I was trying many scfdamp
and scforbitalshift but there are not significant differences in the convergence.

    best wishes, thanks in advance

            Eliseo
7
Installing the Program / Re: Add an modified XCfun version?
« Last post by uwe on March 07, 2019, 09:45:56 am »
Hi,

yes. To get a copy of Turbomole which can be used with external XCFun versions, just contact the Turbomole Support.

Regards,

Uwe
8
Installing the Program / Add an modified XCfun version?
« Last post by Robin1991 on March 06, 2019, 11:24:43 pm »
Hello,

is it possible to link the own compiled and modified version of XCfun to turbomole binary?

thx in advance,
Robin
9
Armin,
I used your scheme and obtained density like
cc2-gsdn-1a-000-total.cao
but no density of excited states
Now I'm waiting results after
xgrad states=(a 1-3)
in the section $excitations
10
Thank you, Armin!
I will try.
If I want to get more than 1 EDD for excited states at the same time
should I write, for example state=(a 1-3)?
Which difference is between
geoopt model=adc(2) state=(a 1)
in the section $ricc2
and
 xgrad states=(a 1-3)
in the section $excitations ?
I started both to check but, anyway, your answer is interesting
Vladimir
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