From NWChem
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| 8:37:17 AM PST - Fri, Jan 21st 2011 |
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Hi everyone.
I try optimize bond for dimers and Platonic solid such as: Cu2, Cu4, Cu8, Cu12 and Cu20 (for silver and gold same)
example input file:
echo
scratch_dir /media/science/tmp
permanent_dir /media/science/nwchem-data/
start molecule-cu2
title "Cu2"
charge 0
geometry units angstroms print xyz autosym
Cu 0.0 0.0 0.0
Cu 1.0 0.0 0.0
end
driver
maxiter 1000
end
basis
* library "LANL2TZ"
end
dft
xc b3lyp
mult 1
iterations 5000
end
task dft optimize
For copper dimer I have got value 3.25816. In Constants of diatomic molecules I have found the value over 2.3.
For silver dimer value = 1.85677
For aurum dimer I have got:
Last System Error Message from Task 0:: Inappropriate ioctl for device
MA_verify_allocator_stuff: starting scan ...
stack block 'mo occ', handle 12, address 0x1d049540:
...
For Cu4, Ag4 and Au4 error to.
What i do wrong?
With best wishes.
Shmakov I. A.
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Edited On 8:46:23 AM PST - Fri, Jan 21st 2011 by Shmakov I. A.
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