a molpro CCSD(t) calculation with BSSE correction and bond function input file to nwchem input


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Forum Vet
5:49:14 PM PST - Mon, Feb 6th 2012
If you <name> the geometry, you need to set the geometry you want to use. By default nwchem assumes a geometry with the default <name> "geometry", which is also chosen when the <name> is left blank. See:

<name> - user-supplied name for the geometry; the default name is geometry, and all NWChem modules look for a geometry with this name. However, multiple geometries may be specified by using a different name for each. Subsequently, the user can direct a module to a named geometry by using the SET directive (see the example in Section 5.7) to associate the default name of geometry with the alternate name.

I.e. in your case, you need to define:

  set geometry "CO2_N2O"

Or you simply remove the name.

Bert




Quote:Luyunpeng Feb 6th 12:57 pm
well, I finally got one input after reading through the user manual.
==================================================
echo
start molecule

title "CO2-N2O interaction, CCSD(T) calculation"
charge 0

geometry "CO2_N2O" units angstroms print xyz autosym
Bq                 0.00000000    0.00000000    0.00000000

C                  3.50000000    0.00000000    0.00000000

O                  2.91897650   -1.00636222    0.00000000

O                  4.08102350    1.00636222    0.00000000

O                 -4.05652900   -0.00000000   -0.96393650

N                 -3.46397900   -0.00000000    0.06239020

N                 -2.90032900   -0.00000000    1.03866064
end

basis sperical
 C library aug-cc-pvtz

 N library aug-cc-pvtz

 O library aug-cc-pvtz

 BqC library C aug-cc-pvtz

 BqN library N aug-cc-pvtz

 BqO library O aug-cc-pvtz

 Bq s

  0.9000   1.000000

 Bq s

  0.3000   1.000000

 Bq s

  0.1000   1.000000

 Bq p

  0.9000   1.000000

 Bq p

  0.3000   1.000000

 Bq p

  0.1000   1.000000

 Bq d

  0.6000   1.000000

 Bq d

  0.2000   1.000000

 Bq f

  0.3000   1.000000
end

bsse
mon oco 2 3 4
mon nno 5 6 7
end

SCF
 singlet

 rhf
end

tce
 scf

 ccsd(t)

 freeze core
end

ecce_print test.out

scratch_dir /scratch/NWCHEM

task tce energy
==========================================

But it can not run as I got the error information as following:


                    Input BSSE Module - Counter Poise Approach

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



 geom_rtdb_load: not found or rtdb corrupt: geometry -> geometry

geom_rtdb_load: open geometies:  1

 1 geom_rtdb_load: "geometry" -> "geometry"

geom_rtdb_load: geometries in last accessed data base:  1

CO2_N2O

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

bsse_input: no geometry load form rtdb        0

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

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

 current input line :

   44: bsse

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

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

There is an error related to the specified geometry

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

For more information see the NWChem manual at

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html




For further details see manual section:




0:0:bsse_input: no geometry load form rtdb:: 0
(rank:0 hostname:c27.cluster.spms.ntu.edu.sg pid:14116):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0

So why the declaration in bsse does not work?

thanks,
Lu Yunpeng