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Just Got Here
7:52:25 AM PDT - Fri, Aug 17th 2018
EOM-IP/EA-CCSD UNKNOWN ERROR "There is a bug in the program"
Hi there,

So I just ran a EOM-IP-CCSD calculation for a diazine monomer (all the IP and EA calculations worked for the dimer up to the tetramer).
The symmetry was assigned by NWCHEM as D2h and it managed to converge the IPs for 6 irreps but then the program crashes with the message 'There is a bug in the program'. This message repeats itself over and over again until this starts repeating instead:



For further details see manual section:

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No section for this category



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there is a bug in the program                   0



 current input line :

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    0:

------------------------------------------------------------------------

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This error has not yet been assigned to a category

 current input line :

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    0:

For more information see the NWChem manual at

http://nwchemgit.github.io/index.php/NWChem_Documentation

------------------------------------------------------------------------




------------------------------------------------------------------------

For further details see manual section:

This error has not yet been assigned to a category

No section for this category



Any ideas?

Cheers,
Isabelle

Forum Vet
9:56:38 AM PDT - Fri, Aug 17th 2018
Could you post the input file?
Thanks

Just Got Here
6:08:44 AM PDT - Tue, Aug 21st 2018
Hi! Here it is:

START diazine_IP_CCSD
echo
MEMORY stack 1800 mb heap 100 mb global 2100 mb
GEOMETRY
C 1.1638680 -0.6314556 0.0944774
C 1.0933313 0.7517442 -0.0422778
N -0.0709305 1.3907936 -0.1374601
C -1.1639163 0.6314083 -0.0944436
C -1.0933636 -0.7517582 0.0422631
N 0.0709339 -1.3908142 0.1375219
H 2.1217830 -1.1355244 0.1707927
H 1.9948636 1.3546410 -0.0757501
H -2.1217945 1.1355701 -0.1707007
H -1.9948749 -1.3547048 0.0755771
END

BASIS "ao basis" PRINT
N library def2-SVPD
C library def2-SVPD
H library def2-SVPD
END

scf
 singlet

 rhf

 thresh 1.0e-9

 tol2e 1.0e-9

 maxiter 200
end

tce
freeze atomic
ipccsd
2eorb
2emet 13
tilesize 40
attilesize 45
thresh 1.0d-5
maxiter 200
nroots 1
lshift 0.1
end

set tce:maxeorb 0.6

set tce:nts T

Just Got Here
6:09:53 AM PDT - Tue, Aug 21st 2018
t

Forum Vet
7:13:55 AM PST - Sat, Jan 12th 2019
I have added the two missing keywords to make the calculation go on, but the original symmetry failed
...
=============================
Excited-state calculation ( b3u symmetry)

=========================================
...

EOMCCSD SOLVER TYPE  1

there is a bug in the program                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

there is a bug in the program                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

This error has not yet been assigned to a category

------------------------------------------------------------------------

For more information see the NWChem manual 



For further details see manual section: No section for this category
...

I changed the symmetry and found
...

Excited state root  1

Excitation energy / hartree =    ...

                  / eV      =       ...



...
I have discarded the log and all the related files?because I am not interested in it.


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