CISDTQ not compiled 0 ??

Just Got Here

2:35:39 AM PST - Thu, Dec 19th 2013

Hello all,
I'm trying to run a CISDTQ calculation, to be precise I have to do a geometry optimization.
To test NWchem's functionality I was running the following input:

Quote:username

start H2

title "Polyacetilene h2 cisdtq"

memory total 16000 mb

geometry units bohr

 symmetry group d2h

  H       -0.75 0.000000  0.000000

  H        0.75 0.000000  0.000000

end

basis

  H library 6-31g* file /usr/local/nwchem-6.3/data/libraries/6-31gs

end

tce

 io ga

 freeze atomic

 thresh 1.0d-6

 cisdtq

end

task tce

Unfortunatly I get the following error:

Quote:username

...

t1 file size   =                1

t1 file name   = ./H2.t1

t1 file handle =       -999

T2-number-of-boxes                     4

t2 file size   =               10

t2 file name   = ./H2.t2

t2 file handle =       -996

t3 file size   =               23

t3 file name   = ./H2.t3

t4 file size   =              100

t4 file name   = ./H2.t4

CISDTQ iterations

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

Iter          Residuum       Correlation     Cpu    Wall

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

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

CISDTQ not compiled        0

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

A feature requested has not yet been implemented

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

For more information see the NWChem manual at

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

For further details see manual section:

0:0:CISDTQ not compiled:: -1

For what I could see the CISDTQ algorithms are compiled, so I don't understand why I get this kind of error.

Can someone help me?

Thank you very much!
Matteo

Just Got Here

3:15:42 AM PST - Thu, Dec 19th 2013
flags?
Going in the code, in the cisdtq directory in tce, I found that there is a -DCCSDTQ flag called by a ifdef. Where do I have to set the variable to set this flag to true?? I'm not sure that this is the solution. Thank you again, Matteo

Forum Vet

11:43:50 AM PST - Thu, Dec 19th 2013
Quote:Barborini Dec 19th 2:15 am Going in the code, in the cisdtq directory in tce, I found that there is a -DCCSDTQ flag called by a ifdef. Where do I have to set the variable to set this flag to true?? I'm not sure that this is the solution. Thank you again, Matteo Matteo Please do the following to get the Q components of TCE compile cd $NWCHEM_TOP/src/tce make clean make CCSDTQ=y cd .. make link From http://nwchemgit.github.io/index.php/TCE "... The distributed binary executables do not contain CCSDTQ and its derivative methods, owing to their large volume. The source code includes them, so a user can reinstate them by setenv CCSDTQ yes and recompile TCE module..."

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