MP2 Optimisation error

[Anitta Regina (P20CY004)]

Hi,

 I am having the following error when I do mp2 calculation. Please give suggestions to solve it. Also attaching the input file.

Regards,

Anitta Regina

 MBPT(2) iterations

 --------------------------------------------------------

 Iter          Residuum       Correlation     Cpu    Wall

 --------------------------------------------------------

===================================================================================

=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

=   PID 14930 RUNNING AT P500

=   EXIT CODE: 15

=   CLEANING UP REMAINING PROCESSES

=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

===================================================================================

YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Terminated (signal 15)

This typically refers to a problem with your application.

[Edoardo Aprà]

I would suggest using the MP2 module rather then the UMP2 module since it should be more efficient and it does have analytical gradients (while UMP2 does not).

Here are the input changes I am suggesting (I have changed the basis set from the default cartesian to spherical and added the common approach to freeze the core orbitals, too)

basis spherical

  * library 6-311++G**
end

scf
 uhf
 doublet
end

mp2
 freeze atomic
end

task mp2 optimize
task mp2 freq