Recent Posts

Pages: 1 2 [3] 4 5 ... 10
21
Ricc2 / Re: clarification on difference density with ricc2?
« Last post by Arnim on July 17, 2017, 10:01:03 am »
my_favourite_diff.xyz should be ASCII and holds cartesian coordinates x,y,z and f(x,y,z).
22
Ricc2 / Re: clarification on difference density with ricc2?
« Last post by AntonP on July 14, 2017, 01:29:38 pm »
Dear Arnim,

thank you for your reply! I did it as you described and I have got two files: my_favourite_dif.xyz and my_favourite_diffden which is a binary file. Could you please suggest how to proceed in order to see from this the elements of the difference density matrix?

Best regards,
Anton
23
Ricc2 / Re: clarification on difference density with ricc2?
« Last post by Arnim on July 10, 2017, 12:35:01 pm »
That can be done with the pointval key.
E.g. use something like this:

$anadens
 calc my_favourite_diffden from
 1d0 gsdens
-1d0 exdens
$pointval    fmt=xyz
24
Ricc2 / ADC(2)/COSMO oscillating macro-iteration
« Last post by martijn on July 04, 2017, 12:42:16 am »
Hi,

I'm trying to calculate the vertical absorption spectrum of a solvated molecule using ADC(2)/cosmo in Turbomole 7.01 using the following set-up:

$ricc2
  adc(2)
  maxiter=  300
$excitations
  irrep=a  multiplicity=  1  nexc=  6  npre=  12  nstart=  12
  exprop relaxed states=all
$response
  fop relaxed
$cosmo
  epsilon=   80.10
  refind=   1.3000
  cosmorel state=(x)
# nofast

The calculation seems to work well and give reasonable "intermediate" results but the problem is that the CC2 macro-iteration doesn't converge but keep oscillating between two solutions:

# all values without outlying charge correction
# (outlying charge corrected values can be found in the output file)
#
# cycle    E(total)           E(diel MP2)           E(MP2)      delta charge (rms) delta charge(max)
  0    -230.9179247982      -0.0918744074      -0.7887838009  0.11728E-03 -0.38742E-03
  1    -230.9179279656      -0.0918274695      -0.7888597778  0.15186E-04  0.57729E-04
  2    -230.9179952351      -0.0919500778      -0.7888186002  0.14160E-03 -0.61505E-03
  3    -231.0083829481      -0.0897466651      -0.6916637848  0.95790E-03 -0.51521E-02
  4    -231.0085872186      -0.0900389684      -0.6904770570  0.96849E-03 -0.41291E-02
  5    -231.0075591068      -0.0897390899      -0.6898607103  0.86563E-03 -0.32236E-02
  6    -231.0090768302      -0.0904210576      -0.6908517897  0.99019E-03 -0.35151E-02
  7    -231.0071105859      -0.0895805032      -0.6894392888  0.89380E-03  0.31910E-02
  8    -231.0096324466      -0.0907804235      -0.6912538795  0.10140E-02  0.36228E-02
  9    -231.0067686452      -0.0894757752      -0.6890876373  0.93968E-03 -0.33503E-02
 10    -231.0096890783      -0.0909058888      -0.6914381872  0.98338E-03  0.35246E-02
 11    -231.0066560484      -0.0894432884      -0.6889677043  0.95845E-03 -0.34345E-02
 12    -231.0094676545      -0.0904698272      -0.6916996326  0.87135E-03  0.32291E-02
 13    -231.0068609427      -0.0894847999      -0.6891893971  0.91599E-03 -0.33874E-02
 14    -231.0098293233      -0.0908624643      -0.6915076141  0.99917E-03  0.36195E-02
 15    -231.0066566914      -0.0894421317      -0.6889729765  0.95574E-03 -0.34609E-02

What could be the cause of this oscillation and how can I force it to converge.

Thanks,

Martijn

25
Ricc2 / Re: clarification on difference density with ricc2?
« Last post by AntonP on June 29, 2017, 11:04:31 am »
Hi Arnim,

all right, thank you very much for the clarification! I just have one another related question: do you know if the difference density MATRIX can be extracted, as well?

Best regards,
Anton
26
Ricc2 / Re: clarification on difference density with ricc2?
« Last post by Arnim on June 29, 2017, 10:21:35 am »
Hi,

xxx-ur-xxx.cao hold the unrelaxed densities, xxx-total.cao the relaxed densities. You should use the relaxed ones.

Cheers,

Arnim
27
Ricc2 / clarification on difference density with ricc2?
« Last post by AntonP on June 28, 2017, 12:01:55 pm »
Dear all,

I just have a question concerning the calculated difference density with ricc2. To get the spatial distributions, I am computing the densities for the ground and the first excited state with (scs) cc2. In my case, the calculations went smoothly and I have got the values on the grid. However, I am not confident with the interpretation of my results: in particularly, I am getting two files like cc2-xs1d-ur-1a-001.cao and cc2-xsdn-1a-001-total.cao. The difference densities calculated based on both types of files are very similar although they do not seem to be  identical. My question is therefore the following: what is the precise difference between xs1d and xsdn types of densities and which of them (if any) contain the contributions from the correlation/doubles? Unfortunately, I could not find this in the manual. Essentially, I need this information to explain the difference in the performance of LR-CC2 with respect to TD-DFT on my system. Which densities (files) are more informative for this purpose?

Thank you in advance for your help!

Best regards,
Anton

P. S. I am using Turbomole 6.5
28
Aoforce and Numforce / Re: hotFCHT
« Last post by JakubV on June 28, 2017, 01:06:19 am »
Dear Arnim,

I would like to thank you. The ezSpectrum software works fine for me as well as the tm2ezspec script.

Best regards,
Jakub
29
Hi,

I am new in the optimization studies. Could you please help me find a suitable method and basis set to optimize, freq and solvation studies of ligands-Fe and Ligands-Ga complex? If we should apply different methods and basis sets for cations than carbon, N, S, O atoms?

Best Regards,

30
Ricc2 / Re: cc2 triplet excitation energies
« Last post by Arnim on June 14, 2017, 10:38:55 am »
Hi Evgeniy,

I don't think there is a general recommendation, but the recipe is quite simple. Take for a start really huge cbasis and then remove functions (or optimise them with the cbasopt script) while monitoring the errors.

In your case, I would say you could set up a small model system and start with the aug-cc-pV5Z cbasis, then go down to aug-cc-pVQZ and aug-cc-pVTZ. If the error with the TZ with respect to the 5Z is acceptable, then you are done.

Hope that helps,

Arnim



Pages: 1 2 [3] 4 5 ... 10