Xinglong Zhang

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Questions related from Xinglong Zhang

How to avoid convergence failure in composite ab initio methods ( a set of predefined calculations)?

I am using Gaussian09 to run a structure minimisation on a molecular system that is radical cationic using the composite method ROCBS-4M. The input structure has already been optimised at...

02 February 2017 6,417 4 View

How do you find a rotational transition state using Gaussian?

This question is regarding Gaussian Computational software package. I have a system where one product forms from one conformational arrangement of molecular intermediate (conformational minimum)...

10 October 2016 2,661 1 View