I am using Gaussian9 program for optemization and energy calculation of a molecule. The program terminates without any reason in the midway with different basis sets like b3lyp/6-311G, b3lyp/6-311+G, b3lyp/6-311+G(d,p), b3lyp/6-311++G(d,p), b3lyp/6-311+G(2d,2p). However, it terminates normally for b3lyp/6-311+G(2d,p).
I need help from the community in explaining reason of this?
Thanks in advance.
You will have to send an email to Gaussian.com. There's a message on their website that tells you where and what to email them for problems like this. There should be a message at the end of the log file indicating something that has gone wrong. Your input file will go along with the email so that they can replicate your calculations. Hope that helps.
Hi Ram,
At the end of the output file you should be able to see the reason why your calculation failed. For example, if the calculation went well you should see something as follows (the following example text taken from the link shown below):
Job cpu time: 0 days 6 hours 57 minutes 42.2 seconds.
File lengths (MBytes): RWF= 4743 Int= 0 D2E= 0 Chk= 9 Scr= 1
Normal termination of Gaussian 98.
If the above is not shown then it means that something went wrong. Have a look at the following webpage which describes the many different types of errors and ways to approach them:
http://www.ace-net.ca/wiki/Gaussian_Error_Messages
Typically, your geometry optimization will run in loops and at the end of the loop the program checks whether the structure converges or not:
Item Value Threshold Converged?
Maximum Force 0.000401 0.000450 YES
RMS Force 0.000178 0.000300 YES
Maximum Displacement 0.010503 0.001800 NO
RMS Displacement 0.003163 0.001200 NO
Therefore, if it is successful, the last column should read YES for all rows.
Hope this helps.
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