Gaussian questions & answers

It provides state-of-the-art capabilities for electronic structure modeling
Stephen Prastman
Answer by Stephen Prastman

Gaussian09 is not available for downloading because it's a commercial product. You will need to buy it then there will be the possibility to download it after the developer sends you an email with a download link.

P
Answer by Pete Clapp

Since the application is able to perform calculations on a wide scale, it's hard to say the exact factors that are needed for a successful operation. On the papers released and tutorials presented, it is indicated to use standard values according to ISO documents and standard calculation procedure. Any deviation from the values mentioned in the standard documents will get you errors or bad results.

G
Question by Guest
1K views
October 10, 2013

I receive the following error while converting:


Convergence failure -- run terminated.
Error termination via Lnk1e in C:\G09W\l502.exe

What is the problem?

P
Answer by Pete Clapp

This is a common error which has an easy fix. You will need to specify the MaxCycle in the route of the input file: SCF=(MaxCycle=N). N is actually the number of steps per SCF cycles. It is also recommended to turn on DIIS. To turn on the option, select HELP and search for this keyword. You will find additional information on how to enable the option as well as other related information.

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