Hi Adam,
Yes there is. Below is an example of what you could call a "bond length scan". In this example a Cl- approaches CH3F in steps of 1 Angstrom. More details on the "zcoord" construct can be found at http://nwchemgit.github.io/index.php/Release61:Geometry:
echo
title "cl-ch3f"
start cl-ch3f_dat
geometry units angstroms noautoz
Cl 0.0 0.0 -3.0
C 0.00000000 0.00000000 1.78977169
F 0.00000000 0.00000000 2.88489619
H -0.72912121 0.72912121 1.42221856
H -0.26687689 -0.99599810 1.42221856
H 0.99599810 0.26687689 1.42221856
end
charge -1
basis "ao basis" noprint
* library 6-31g*
end
dft
xc m06-2x
direct
end
driver
maxiter 100
end
geometry adjust
zcoord
bond 1 2 4.0 "r12" constant
end
end
task dft optimize
geometry adjust
zcoord
bond 1 2 3.0 "r12" constant
end
end
task dft optimize
geometry adjust
zcoord
bond 1 2 2.0 "r12" constant
end
end
task dft optimize
geometry adjust
zcoord
bond 1 2 1.0 "r12" constant
end
end
task dft optimize
Best wishes,
Huub
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