Static and dynamic hyperpolarizabilities by CCSD(T)

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arunpal
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Static and dynamic hyperpolarizabilities by CCSD(T)

Post by arunpal » 05 Apr 2017, 19:31

Hello everyone,

I am using Dalton2011 to calculate the static and dynamic hyperpolarizabilities of organic moiety by using CCSD(T) methodology. For that I am using aug-cc-pVDZ basis set. The .dal, .mol and .out are attached. I am always find incomplete output without getting any error message. I have used 2048mb memory. I can't understand why this is happen. Can anyone help me about that?

With best regards,
Arun K Pal

Department of Chemistry
SUNY, Buffalo
NY, USA
Attachments
pbt_n2.dal
(318 Bytes) Downloaded 51 times
pbt_n2.mol
(1.02 KiB) Downloaded 37 times
pbt_n2_pbt_n2.out
(55.27 KiB) Downloaded 41 times

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magnus
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Re: Static and dynamic hyperpolarizabilities by CCSD(T)

Post by magnus » 07 Apr 2017, 10:36

Moved topic to "Running Dalton" where it belongs.

First of all you should try using the latest Dalton, since this could be a bug that has been fixed. If it still fails then post again but make sure to include the error output.

arunpal
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Re: Static and dynamic hyperpolarizabilities by CCSD(T)

Post by arunpal » 18 May 2017, 21:37

With DALTON2016 it goes fine. Thank you very much.

leonid
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Re: Static and dynamic hyperpolarizabilities by CCSD(T)

Post by leonid » 12 Jul 2017, 09:53

Dear Dalton Experts,

(I am writing here not to create too many topics.)

I need to calculate dipole-dipole-quadrupole beta at imaginary frequencies.
One can do it using the dispersion coefficients D(n,m) (see chapters 21.4 and 31.4 of 2016 manual)
for dipole-dipole-dipole beta.

Is it possible to calculate higher rank values, i.e. dipole-dipole-quadrupole beta?

xiongyan21
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Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
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Re: Static and dynamic hyperpolarizabilities by CCSD(T)

Post by xiongyan21 » 14 Jul 2017, 15:19

Dear Prof. Olsen
The calculation got stuck at the 17th step instead of 5th of the direct coupled cluster energy program with Dalton2016.2 on MAC 10.12.5,
GCC6.3.0, Cmake3.7.1, mpich3.2_2 and Xcode 8.3.3.
Is it a bug or is perhaps the initial geometry unsuitable here?

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