[molpro-user] about UHF mix HOMO-LUMO ?

[Yingjin]

Dear all:

         These days I did some trial tests via molpro's UHF, and I'm 
puzzled by some results when mixing the HOMO and LUMO.

         For example, I tested a N2 system in 3.0Re geometry, and the 
result is different from that of GAUSSIAN or GAMESS.
         Does anybody know where it goes wrong?

     =======================================
         Molpro   UHF singlet    :      -108.24332954     S**2 : 1.017
         GAUSSIAN & GAMESS :      -108.474394875    S**2 : 2.023

==============
  memory,980,m
  basis=cc-pvtz

  NOSYMMETRY;
  geometry={
  N;
  N 1 rNN;
  }

  rNN=3*1.0976d0 ang

  {UHF,MAXIT=100;
    wf, 14,1,0;
    rotate,7.1,8.1,45;
    rotatea,7.1,8.1,-45;
    orbprint,100;
  }
==============

Best wishes,

Yingjin Ma