energy barrier of chemical reaction
Posted: Mon May 23, 2011 10:04 pm
Hello there,
I want to use abinit to calculate energy barrier of chemical reaction, but I can't find a proper example input file as a model in the abinit share fold, so could anyone give me some suggestions, such as what keywords should I use or the calculation process? Thanks in advance.
I want to use abinit to calculate energy barrier of chemical reaction, but I can't find a proper example input file as a model in the abinit share fold, so could anyone give me some suggestions, such as what keywords should I use or the calculation process? Thanks in advance.