hi, all
The following is my input:
start gly-p-scf-iglo
charge 1
geometry units angstrom
symmetry c1
C1 0.72627200 -0.73267900 -0.00006800
H 0.68428200 -1.39362000 -0.87166600
H 0.68423400 -1.39413200 0.87111400
C4 -0.54191800 0.11198600 -0.00000500
O -0.57888000 1.31544300 -0.00003800
O -1.65356400 -0.66092600 0.00008100
H -2.41348300 -0.05967000 -0.00012900
N 1.97103100 0.01188900 0.00010100
H 2.00074000 0.62601100 -0.80810400
H 2.00043000 0.62620600 0.80817200
end
basis
* library 6-311G** except C1 C4
C1 library IGLO-III
C4 library "CRENBL ECP"
end
ecp
C4 library "CRENBL ECP"
end
dft
mult 2
iterations 200
- convergence lshift 2.5
cgmin
xc b3lyp
- odft
print "final vectors analysis"
end
task dft
I want to apply ECP only on one of the two carbon atoms (C4). Well, this doesn't work. NWChem omitted the 1s electrons of all carbon atoms during the calculation. Is there something wrong in my input for this purpose?
Thank you very much for any help!
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