> Dear all users : > > I have got the result about mulliken population by SIESTA,but I don't > know if it is a wrong result,please help me ,the mulliken population of > boron atom is 3.826and 3.624,I think that the mulliken population of boron > atom should be less than 3, my result as follows:
Dear Zhiyong Wang, in your example the Boron and Hydrogen do nominally suck the electrons off carbon. A priori it is not necessarily wrong because depends quite strongly on what are the basis functions on these and that atoms. These numbers do not have any big meaning anyway. If you have a way to judge something on the electronic structure (position of bands etc.) it could be more useful to decide whether the result is OK. If you are interested in the spacial charge distribution, you can make a plot of three-dimensional RHO (or, of individual orbitals) which might be less basis-dependent. Best regards Andrei Postnikov
