.NUCMOD keyword is working fine?

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Joined: 31 Jan 2018, 22:53
First name(s): Ignacio
Middle name(s): Agustín
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.NUCMOD keyword is working fine?

Post by agustinaucar » 02 Feb 2018, 22:35

Dear Dalton experts,

I have been doing some calculations in DALTON (2015 and 2016 releases) employing the .NUCMOD keyword, and I have obtained exactly equal results of energy (and also of some NMR properties) employing both nuclear charge distribution models, i.e., point- and Gaussian-type models (.NUCMOD 1 and .NUCMOD 2 in the code).

I was looking inside the code and it seems to me that this feature is not implemented at all in the code, and this impression seems to be supported by some calculations, as the following ones:

Electronic energy of Ar, Kr and Xe atoms:
Energy.png (62.97 KiB) Viewed 2343 times

It can be seen that DALTON results employing Gaussian-type and point-type nuclear models are exactly equal each other for the 3 atoms here shown, whereas this does not occur when performing (exactly) the same calculations in the DIRAC code following two ways:
1) With the .NONREL (the same results were, as expected, obtained with the .LEVY-LEBLOND) keyword(s),
2) Increasing the speed of light (here I show results for c=10c0 and c=100c0).

"Curiously", the DIRAC energies obtained employing a point-like nuclear model together with the .NONREL keyword are equal to both DALTON results, as it can be seen in the table. On the other side, the non-relativistic DIRAC values of energies employing a Gaussian-like nuclear model differ from them.

The same trend (of course) is found, in example, for NMR shieldings.

I attach some of the corresponding DALTON's outputs.

Could you please tell me if I am doing something wrong, or if this feature is not still working in the code?

I would appreciate any helpful comment about this issue. Thank you in advance!

Agustín Aucar
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Re: .NUCMOD keyword is working fine?

Post by magnus » 21 Mar 2018, 12:41

It does indeed appear that the feature does not work. The issue has been added on our development platform (https://gitlab.com/dalton/dalton/issues/73). Thank you for reporting it and sorry I couldn't be more helpful.

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