Vibrationally-averaged SOPPA(CCSD) polarizability, fortran error: end-of-file CC_FCKH during read

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hossam.elgabarty
Posts: 2
Joined: 27 Nov 2018, 09:15
First name(s): Hossam
Last name(s): Elgabarty
Affiliation: University of Paderborn
Country: Germany

Vibrationally-averaged SOPPA(CCSD) polarizability, fortran error: end-of-file CC_FCKH during read

Post by hossam.elgabarty » 27 Nov 2018, 11:28

Hi everyone,

I am trying to get a vibrationally averaged (frequency-dependent) polarizability with SOPPA(CCSD) using a dynamical walk. Inputs attached.

The CCSD calculation terminates once started, with this:

Code: Select all

 RPA: call cceq_str
 Vector nr.  1 of type L0  and symmetry  1 was not found on file.
and I have the following error:

Code: Select all

forrtl: severe (24): end-of-file during read, unit 13, file /scratch/user/ahhgv/DALTON_scratch_ahhgv/pol2_./water_bly
p_opt_align_40160/CC_FCKH
Is it possible to use SOPPA(CCSD) with walk? What am I doing wrong here?

thanks in advance, I would really appreciate you help.
Attachments
water_align.mol
(244 Bytes) Downloaded 7 times
pol_walk.dal
(347 Bytes) Downloaded 9 times

sauer
Posts: 41
Joined: 27 Aug 2013, 16:37
First name(s): Stephan P. A.
Last name(s): Sauer
Affiliation: Department of Chemistry, University of Copenhagen
Country: Denmark
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Re: Vibrationally-averaged SOPPA(CCSD) polarizability, fortran error: end-of-file CC_FCKH during read

Post by sauer » 03 Dec 2018, 18:04

Hej Hossam,

to be honest, I did not know whether you can use the walk module for SOPPA(CCSD). We used the **NMDDRV module and so far only for spin-spin coupling constants.

But, I tried it now myself with your inputs and can see, that the problem is related to the coupled cluster program and has in the first place nothing to do with the SOPPA(CCSD) method, because the problem even happens, when I comment out all keywords related to SOPPA(CCSD).

So you need to get hold of someone who wrote the CC program (Aarhus) or the WALK module (Oslo).

Good luck
Stephan

hossam.elgabarty
Posts: 2
Joined: 27 Nov 2018, 09:15
First name(s): Hossam
Last name(s): Elgabarty
Affiliation: University of Paderborn
Country: Germany

Re: Vibrationally-averaged SOPPA(CCSD) polarizability, fortran error: end-of-file CC_FCKH during read

Post by hossam.elgabarty » 06 Dec 2018, 13:28

Thanks Professor Sauer, I really appreciate your looking into this. I will try to contact the groups in Aarhus or Oslo, if this doesn't work I will check how to do the average using e.g. dalton+Midascpp.

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