Geometry optimization with frozen atom


Clicked A Few Times
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
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
Thank you!

It is working with the NOAUTOZ directive for GEOMETRY.

Guillaume


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