Problem with CCSDT(2) Q

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Gets Around
Threads 31
Posts 101
Hi,

Any my attempt to use CCSDT(2)_Q leads to the program crash as follows:
    7   0.0000005387028  -0.0317705520981     0.0     0.1
    8   0.0000001193286  -0.0317705890119     0.0     0.3
    9   0.0000000276553  -0.0317705969197     0.0     0.1
 --------------------------------------------------------
 Iterations converged
 CCSDT correlation energy / hartree =        -0.031770596919673
 CCSDT total energy / hartree       =        -2.886931076265849

 Singles contributions

 Doubles contributions

 CCSDT Lambda iterations
 ---------------------------------------------
 Iter          Residuum            Cpu    Wall
 ---------------------------------------------

Example input:
echo
start nw

memory stack 450 mb  heap 100 mb global 900 mb

charge 0

geometry   
      He  -5.71316000  -0.37225000   0.00000000   
end 

basis spherical
 * library def2-svp
end 

scf 
 maxiter 200 
end 

TCE 
 CCSDT(2)_Q
 freeze atomic 
end 

task TCE energy

Could you be so kind as to help with this?

Forum Vet
Threads 8
Posts 1384
P99
There is no error to analyze ... did you get anything else?
Did you try to run through gdb

Gets Around
Threads 31
Posts 101
The program always crashes after
CCSDT Lambda iterations
 ---------------------------------------------
 Iter          Residuum            Cpu    Wall
 ---------------------------------------------

regardless of the Windows version, Cygnus or Mingw compiler, basic set, NWChem version 6.3 or 6.5.

(Unfortunately I do not know how to debug Unix program.)

Forum Vet
Threads 8
Posts 1384
CCSDTQ=y
Did you compile the code with CCSDTQ=y?

Edo

Gets Around
Threads 31
Posts 101
NWChem 6.3 - yes. And it works for CCSDTQ but not for CCSDT(2)_Q.
NWChem 6.5 - no.

Forum Vet
Threads 8
Posts 1384
Quote:P99 Sep 22nd 11:48 am
NWChem 6.3 - yes. And it works for CCSDTQ but not for CCSDT(2)_Q.
NWChem 6.5 - no.


What version of NWChem have you been using for this CCSDT(2)_Q case?
I'd rather deal with 6.5, thanks!

Gets Around
Threads 31
Posts 101
Both, and there is no difference in the time of the fall.

Forum Vet
Threads 8
Posts 1384
The following should address your current failure

cd NWCHEM_TOP/src
wget http://www.nwchem-sw.org/images/Tcenxtask.patch.gz
gzip -d Tcenxtask.patch
cd tce
make
cd ..
make link

Please let me know if this makes your input to work in NWChem 6.5

Thanks, Edo

Gets Around
Threads 31
Posts 101
Thank you very much it works.


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