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##### 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).

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my_favourite_diff.xyz should be ASCII and holds cartesian coordinates x,y,z and f(x,y,z).

22

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

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

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

E.g. use something like this:

$anadens

calc my_favourite_diffden from

1d0 gsdens

-1d0 exdens

$pointval fmt=xyz

24

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

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

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

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

Hi,

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

Cheers,

Arnim

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

Cheers,

Arnim

27

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

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

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Dear Arnim,

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

Best regards,

Jakub

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

Best regards,

Jakub

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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,

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

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

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