Hello,
I have really problems in understanding the 2-component wavefunction you use in
the code. Sorry if I'm writing you several question about the same subject, but
for me thinks are not enougth clear for the moment.
For the scalar calculations..no problem, everythinks is very clear, also in the
documentation. For the 2 component..(I have also read all the V. lenthe thesis ,
and many books chapters on the subject) I understand nothing for the moment.
The documentation gives almost no description of such wavefunction. I mean we go
from real wavefunction to SO ones that have imaginary part. But there is no
explication how to deal with.
The atomic case is easy.Several books of phisic derive with spherical harmonics
and CG coefficency the solution of atomic states.
But here we use slater function and molecular orbitals and I found no examples
for this. What I thougth is that you compute CG coefficency for the atomic case
After you use such starting linear combination of elementary basis fuction mixed
by SO true the CG coefficency to write the MO. Is it the way?In the famous T21
file and also the T14 we should have all the
information to restart a calculation..so the wavefunction should be there.
But when I make it ascii, it is more complex than reading directly the binary!
(sorry for the joke, but is really complex). I mean take the Pmat, the density
matrix. Is a matrix..no? Imagine I obtained one of 171 numbers divited in 3
column. is it a 57*3 matrix? It seems strange to me(is it a projection on the x,
y, z axis?)..or is only a problem of space and so we have to to read line after
line? Also in the user documentation there is no
explication about the SO in the t21.

It will be possible to have an example, where starting from a file, t21, t14, or
the output..you write the wavefunction with all coefficency for slater function,
cg coefiicency, fit etc..
I do not know like HD molecule, the
smallest basis set and to see total wavefunction..with or without SFO, I do not
mind. ?

Thank you for your assistence.
Best Regards
Valentina vetere

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Received on 2004-06-22 18:06:12