Pseudopotential in LS-Dalton

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Joined: 13 Oct 2014, 09:20
First name(s): mathieu
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Affiliation: Linköping University
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Pseudopotential in LS-Dalton

Post by matmiru » 13 Oct 2014, 10:21

Dear all,
I am trying to get a wave-function with LS-DALTON.
I am using a combination of aug-cc-pvdz and ecp-sdd-DZ for a Zn center as a basis set.
The calculation stop abruptly and no clear error message appears (Output and slurm files attached).
It looks like a problem with the Pseudopotential, however it seems to be recognized by LS-Dalton.
Any ideas?
slurm file
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LS-Dalton output
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Posts: 300
Joined: 27 Aug 2013, 20:35
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Re: Pseudopotential in LS-Dalton

Post by tkjaer » 03 Nov 2014, 13:41

LSDALTON do not support ECP!

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