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