Dear all,
Maybe this is a foul input, but the same job turns out fine on the competition's software.
So, I'm optimizing otho-vanadate (VO4-3) in the gas phase with B3LYP/6-31g (I placed the input in the end of this post), and it should be a simple tetrahedral, just like ch4.
So, I got this piece of **sucessfull** output where atom 1 is V and atoms 2 to 5 are O:
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.88292 -0.00003
2 Stretch 1 3 1.88305 0.00003
3 Stretch 1 4 1.64063 -0.00001
4 Stretch 1 5 1.64063 -0.00001
5 Bend 2 1 3 49.61591 0.00003
6 Bend 2 1 4 121.56546 -0.00008
7 Bend 2 1 5 121.56546 -0.00008
8 Bend 3 1 4 120.34717 0.00003
9 Bend 3 1 5 120.34717 0.00003
10 Bend 4 1 5 110.90875 0.00006
This is what my younger co-workers call "fail".
But... why ?
I keep thinking the B3LYP/6-31g could be it, but if runs fine to a fine result in other software.
Any suggestions ?
All the best,
Edward
Input:
memory total 4 gb
start vo4
geometry
V 0.00000270 -0.00000085 0.00000000
O -0.78410613 -1.53120837 0.00000000
O -1.18224797 1.24967774 0.00000000
O 0.98317592 0.14076473 -1.40461359
O 0.98317592 0.14076473 1.40461359
end
basis
* library 6-31g
end
dft
xc b3lyp
iterations 200
end
driver
maxiter 200
end
charge -3
#task scf optimize
task dft optimize
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