Geometry optimization with frozen atom

Clicked A Few Times

7:00:43 AM PST - Tue, Mar 4th 2014

Hello!

I have tried to perform a geometry optimization with frozen atoms.
However, it seems that the directive that I suggested does not work
correctly.

Here is my input file:

Quote:

geometry units angstrom

 C    8.77882    4.09466    8.18421

 H    9.37839    4.74587    7.64094

 H    8.17915    3.55170    7.53275

 H    9.37839    3.44344    8.72748

 H    8.17915    4.63761    8.83567

 H    7.639446   5.126265  9.421984

end

charge 0

basis

 H library 6-31g**

 C library 6-31g**

# bqH library H 6-31g**

# bqC library C 6-31g**

end

#BSSE

#MON first 1 2 3 4 5

#MON second 6

#END

DRIVER

default

xyz opti

END

scf

doublet; rohf

end

task scf

dft

   odft

   mult 2

   xc pbe0

   disp vdw 3 s6 1.00

   direct

end

task dft

set geometry:actlist 1 2 3 4 5 task optimize

And the corresponding output file :

Quote:

                               NWChem Input Module

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

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

input_set: failed reading integer list         0

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

input error at line   59: illegal character when reading integer range

 set geometry:actlist 1 2 3 4 5 task optimize

...................................*.........

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

 current input line :

   59:  set geometry:actlist 1 2 3 4 5 task optimize

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

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

There is an error in the input file

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

For more information see the NWChem manual at

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

For further details see manual section:

could you please help me with this problem?

Thanks in advance,
Guillaume

Forum Vet

3:57:35 PM PST - Thu, Mar 6th 2014

This is the input your are looking for


start actch5

geometry units angstrom noautoz
 C    8.77882    4.09466    8.18421
 H    9.37839    4.74587    7.64094
 H    8.17915    3.55170    7.53275
 H    9.37839    3.44344    8.72748
 H    8.17915    4.63761    8.83567
 H    7.639446   5.126265  9.421984
end

charge 0

basis
 H library 6-31g**
 C library 6-31g**
# bqH library H 6-31g**
# bqC library C 6-31g**
end

DRIVER
 default
 xyz opti
END

scf
 doublet; rohf
end


task scf

dft
   odft
   mult 2
   xc pbe0
   disp vdw 3 s6 1.00
   direct
end

set geometry:actlist 1 2 3 4 5 

task  dft optimize

Clicked A Few Times

2:32:07 AM PDT - Thu, Mar 13th 2014
Thank you! It is working with the NOAUTOZ directive for GEOMETRY. Guillaume

Forum >> NWChem's corner >> Running NWChem