Dear Harshit Bharti,
What do you mean with "wrong pseudo potential for 3d orbital"? Please
provide more information, about your input and why you say that the pseudo
potential is "rong"? It is possible to generate a pseudo potential in the
neutral or an ionised configuration; actually Si is one of the easiert
elements to create a pseudo potential for.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Fri, 16 Jun 2017, harshit bharti wrote:
Dear all,
SInce the last few days, I have been trying to produce pseudo wave function for
Silicon in the ground
state. However, I am always getting wrong pseudopotential for 3d orbital.
I have found out via some research papers and books that the configuration used
for Silicon is in
excited state.
It would be a pleasure if I could get more information about the ground state
pseudopotential generation
of silicon especially the 3d orbital.
Thanking you
Yours sincerely,
Harshit Bharti
Visvesvaraya National Institute of Technology,
Nagpur
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