Hello again,
I am still trying to compute a CH3 +H2 reaction with XYG3 functional. I want to use two different orbital basis set : 6-31G** and aug-cc-pvQZ.
Here is my input:
title "nwpath3"
echo
start nwpath3
geometry geom1 units angstrom
LOAD format xyz xyz3.xyz
END
BASIS
* library 6-31G**
bqC library C 6-31G**
bqH library H 6-31G**
END
set geometry geom1
SCF
doublet
END
DFT
odft
tolerances tight
grid xfine
xc hfexch 0.8033 slater 0.1967 becke88 nonlocal 0.2107 lyp 0.6789 mp2 0.3211
dftmp2 semidirect
direct
mult 2
iterations 100
END
BSSE
mon first 1 3 4 5 mult 2
mon second 2 6
END
task dft energy
Where xyz3.xyz geometry is :
C 0.000000 0.000000 3.703909
H 0.000000 0.000000 -16.296091
H 0.000000 1.079000 3.703909
H -0.934441 -0.539500 3.703909
H 0.934441 -0.539500 3.703909
H 0.000000 0.000000 -17.039091
When I am trying to compute this input I have two diffferent error depending to the choice of basis set.
with aug-cc-pvQZ:
bsse_energy: no geometry
with 6-31G**:
mp2: MO vectors mismatch
It seems that is the MP2 part from XYG3 functional which cause the error...
What am I doing wrong?
Could you help me please?
Thank you very much!
Guillaume
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