Hello,
I have a problem about ecp calculation.
For the reaction of H2 and CO2 on Cu surface,I want use ecp module for Cu with a basis set of lanl2dz to calculate dft energy.But my output file give me a error:
This type of error is most commonly associated with calculations not reaching
convergence criteria
And here is my input file:
geometry noautosym noautoz nocenter
Cu 0.00000000 2.95160200 8.34839300
...
C 3.25685784 5.61827856 13.60806605
O 2.68555622 4.49796833 13.65378265
O 3.82815947 6.73858879 13.56234945
H 3.44983138 5.91855784 16.22378346
H 3.25429262 5.36816551 16.08655050
end
basis
C library 6-31g**
H library 6-31g**
O library 6-31g**
Cu library "LANL2DZ ECP"
ecp
Cu library "LANL2DZ ECP"
end
dft
xc m06-2x
end
task dft energy
I would appreciate that if you can give me a hint.
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