convergence fails during mp2 calculations
Gets Around
11:10:13 PM PDT - Sun, Apr 10th 2016
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 ?
The code I'm using is as follows: 
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

Forum Vet
9:38:30 AM PDT - Mon, Apr 11th 2016 
...
basis "ao basis"
  * 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
scf
  direct
  maxiter 999
end
mp2
  freeze atomic
end
bsse
 mon first 1 2
 mon second 3 4
end
task mp2 energy

Gets Around
2:56:33 AM PDT - Tue, Apr 12th 2016
Thanks a lot. It resolved my issue. However raised a different set of error.


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