From NWChem
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Posts 6
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| 9:44:41 PM PDT - Sun, Jul 7th 2013 |
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Hi,
I just start to use NWCHEM. I tried to use the keyword "DRIVER" but it seemed not work.
My input file
SCRATCH_DIR /home/scratch
PERMANENT_DIR /home/permanent
title "Glu 6-31g SCF geometry optimization"
geometry
N 0.00000 0.00000 0.00000
H 0.83199 -0.55500 0.00000
H 0.02299 0.58799 0.80900
H 0.02299 0.58799 -0.80900
C -1.18999 -0.84199 0.00000
H -1.14399 -1.37200 -0.84699
C -2.46200 0.00000 0.00000
O -2.40300 1.22999 0.00000
C -1.17599 -1.76099 1.22300
H -1.12999 -1.19300 2.04499
H -2.02400 -2.29000 1.23100
C -0.01000 -2.73499 1.25400
H -0.03500 -3.29300 0.42499
H 0.84299 -2.21399 1.28000
C -0.05199 -3.65499 2.45900
O 0.84499 -4.51600 2.57900
H 0.44945 -5.38710 2.60968
O -0.97899 -3.51399 3.28299
O -3.60899 -0.67000 0.00000
end
basis
C library 6-31g
O library 6-31g
N library 6-31g
H library 6-31g
end
Task scf optimize
DRIVER
GMAX 0.0045d0
GRMS 0.0030d0
XMAX 0.0054d0
XRMS 0.0036d0
MAXITER 100
END
The setting of "DRIVER" seemed no effect. All the parameters were set as default.
The output file was shown as follow
NWChem Geometry Optimization
----------------------------
Glu 6-31g SCF geometry optimization
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 20
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
Is there anything wrong with my input file?
Thx
hong420
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Just Got Here
Threads 1
Posts 3
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| 12:48:06 AM PDT - Mon, Jul 8th 2013 |
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Hi
I think "Task scf optimize" must come after the DRIVER block. the way you have it now, the geometry optimization is carried out before the DRIVER block is read in.
Regards
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Clicked A Few Times
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