Recent content by raman

CASTEP Users?? Hi I am a beginer to castep. I am trying to do some geometric optimisations on various materials. The aim is to get familiar. Does anyone know of any tutorials available online other than the ones available in the tcm group cambridge. I would also like to interact and know...

In Configuration Interaction scheme Why does inclusion of excited states (unfilled states) in the basis set improve accuracy? What is missing in the model which is accounted for by inclusion of suc h virtual states. My guess is the the born-oppenheimer approximation but not sure??

1: Why are the elements of a basis set taken to be orthogonal? But in real sense atomic orbitals do overlap.

Thanks a lot for your time and effort!

It's all clear today about the electrondynamics. however i can not stop to think that how did physisits or chemists measure the mass of an electron. and if this was a measurement what was the reference and how much error is acounted for?

Can some one please tell me the physical meaning of the correlation energy. It is not clear however i know that it comes from the hatree-product ( expanding basis set). Also why do we need to model exchange effects.

The basis of understanding DFT is hatree-fock formalism. Therefore if you want to get complete picture of how DFT gets around problems of hatree-fock, i would recomment you to read any general book on quantum chemistry which treats hatree-fock mathematically. Its a brave step to start from...