Dear user and developers:
I have some question about the 'block PAO.Basis':
Take the atom H as an example:
-----------
H 1
n=1 0 2 P 1
5.752 4.002
1.000 1.000
-------------
This indicates there is one shell ( n=1,l=0) in consideration using double
zeta scheme,the rc of the first zeta is 5.752 and 4.002 for the second
zeta.There is a polarized orbit and it is a single zeta orbit.
ΨH1=R10(zeta1)Y00,ΨH2=R10(zeta2)Y00,ΨH3=R10(zeta1)Y1-1,ΨH4=R10(zeta1)Y10,ΨH5=R10(zeta1)Y11.
So there are four orbits to contribute to the basis set!(I am not sure whether
the number of the polarized orbits is right!
The last line 1.000 1.000 is the norm !I do not understand what norm since
each orbit is normalization!
There is another example of polarizing H atom:
-----------
H 1
n=1 0 2
5.752 4.002
1.000 1.000
n=2 1 1 #polarization orbit
5.000
1.000
---------- -
ΨH1=R10(zeta1)Y00,ΨH2=R10(zeta2)Y00,ΨH3=R21(zeta1')Y1-1,ΨH4=R21(zeta1')Y10,ΨH5=R21(zeta1')Y11.There
are also 5 orbits but the polarized orbits have different radial orbits and
different zeta！
Can anyone tell whether my understanding of 'block PAO.Basis' is right?
And can anyone tell me in detail how the last line of each shell so called the
norm play its role!
Thanks in advance !
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BEST REGARDS!
Guangping Zhang
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Atom and Melecular Physics
Physics and Electronics College
Shandong Normal University
Shandong,Jinan,China
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