Pseudopotential in LS-Dalton

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matmiru
Posts: 1
Joined: 13 Oct 2014, 09:20
First name(s): mathieu
Last name(s): linares
Affiliation: Linköping University
Country: Sweden

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?
Cheers.
Mathieu
Attachments
slurm-3468193.out
slurm file
(43.06 KiB) Downloaded 406 times
wfcalc_camb3lyp_ZPM.out
LS-Dalton output
(40.52 KiB) Downloaded 424 times

tkjaer
Posts: 300
Joined: 27 Aug 2013, 20:35
First name(s): Thomas
Last name(s): Kjaergaard

Re: Pseudopotential in LS-Dalton

Post by tkjaer » 03 Nov 2014, 13:41

LSDALTON do not support ECP!

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