Posted by Ruihong Duan on September 02, 2014 at 11:15:03:
In Reply to: Re: Seward I/O posted by Steven on June 23, 2014 at 08:05:28:
The Cholesky decomposition does very well in speeding up the single point energy calculation. However,the NUMERICAL_GRADIENT moldule is invoked when a geometry optimization is calculated using the Cholesky decomposition. In this case, the calculation is also very slow.
Is there any way to use the analytical energy gradient, and at the same time to avoid this SEWARD I/O problem?
Ruihong