| 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
|