Hi,
I'm trying to run the following code but ending up saying "convergence failed !" and eventually calculation procedure crashes.
I'm not sure whether and how I should put some "maxiter" directive in the code. It would be very nice if you kindly give some view regarding how should I proceed in this scenario. And why can't I perform iteration beyond 40 steps ?
start dimer
geometry units angstrom
#symmetry c1
N 48.889 12.572 -1.755;H 48.772 11.993 -2.380;O 48.202 10.131 -3.296;C 47.510 9.140 -3.224
end
basis "ao basis"
N library 6-311+g*
H library 6-311+g*
O library 6-311+g*
C library 6-311+g*
bqN library N 6-311+g*
bqH library H 6-311+g*
bqO library O 6-311+g*
bqC library C 6-311+g*
end
mp2
freeze atomic
end
bsse
mon first 1 2
mon second 3 4
end
task mp2 energy
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