In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE <siyouber at yahoo.fr> ha scritto: > Please, I would like you to help with the section concerning the 1 1S, 2 > 2S and 2 2P reference states. I mean, what should I put in the following > section?
That's exactly what I told you in the other email: you need two reference wavefunction per value of l e.g. you could do something like this: 5 1S 1 0 2.00 0.00 0.75000000000 1.10000000000 2S 2 0 0.80 0.00 0.75000000000 1.10000000000 2S 2 0 0.00 0.10 0.75000000000 1.10000000000 2P 2 1 0.20 0.00 0.75000000000 1.10000000000 2P 2 1 0.00 0.10 0.75000000000 1.10000000000 for the second reference (that one that does not have the eigenvalue energy) occupation must be zero. The reference energy (in my example 0.10) has to be chosen by testing and error; it will likely be in the range -0.20 to 1.0 best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/