[molpro-user] symmetry irreducible representation!

[Wang Mingwei]

hello everyone,

In the molpro output, I find such interesting results. For example, when p-
orbitals of one atom are referred, the px,py,pz symbols are used; but 
conerning to the d-orbitals d0,d2+,d2-,d1+,d1- occur. I think these are two 
different sets symbols. Why are they used at the same time?

Secondly, according to user's manual version 2002.6, under Cs symmetry 
conditions z orbital belongs to A'' irreducible representation of Cs and 
s,x,y to A'. But in my output, such following results are got:

 55.1 A'   10  2px           2.129386     0.010588
            11  2px           0.594093     0.595167
                              0.232524     0.462001
  56.1 A'   10  2py           2.129386     0.010588
            11  2py           0.594093     0.595167
                              0.232524     0.462001
  57.1 A'   10  2pz           2.129386     0.010588
            11 -2pz           0.594093     0.595167
                              0.232524     0.462001
   1.2 A"    1  1s            0.356000    -0.291975
             2 -1s            0.087200     0.553792
                              0.031400     0.635339
   2.2 A"    1  2pz           0.053000     0.700759
             2  2pz           0.016000     0.389447
   3.2 A"    1  2px           0.053000     0.700759
             2 -2px           0.016000     0.389447
   4.2 A"    1  2py           0.053000     0.700759
             2 -2py           0.016000     0.389447
   5.2 A"    1  3d1+         20.210000     0.029018
             2  3d1+  

the input file:
 memory,100,m
 gprint,orbital,basis
 geomtyp=xyz
 geometry={
 z;
 11
 This is geometry input for Ti2Cl9 with an xyz file
 Ti,0.0000,0.0000,-1.6082
 Ti,0.0000,0.0000,1.6082
 Cl,0.0000,1.9044,0.0000
 Cl,1.6492,-0.9522,0.0000
 Cl,-1.6492,-0.9522,0.0000
 Cl,0.0000,-2.0459,-2.7907
 Cl,-1.7719,1.0229,-2.7907
 Cl,1.7719,1.0229,-2.7907
 Cl,-1.7719,1.0229,2.7907
 Cl,0.0000,-2.0459,2.7907
 Cl,1.7719,1.0229,2.7907
 }
  
 basis
 Ti=ecp1
 Cl=STO-3G
 end

hf;

Thanks a lot!
***********************
Mingwei Wang
College of Chemistry and Molecular Engineering
Peking University
Beijing, P. R. China
***********************
mingwei at hpsv.pku.edu.cn