<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><div>Hi,</div><div><br></div><div>In the following test job, the lowest 3 quartet states of Pt+ ion are calculated by SA-CASSCF and then MRCI using the 2010.1 version of the program. It's found that some of the Davidson cluster corrections with fixed reference are huge, nevertheless they are seldom used, but the old version of correction looks fine. For example,</div><div><br></div><div> RESULTS FOR STATE 1.4</div><div> =====================</div><div><br></div><div> Maximum overlap with reference state 2</div><div><br></div><div> Coefficient of reference function: C(0) = 0.96156132 (fixed) 0.96156133 (relaxed) 0.96156133 (rotated)</div><div><br></div><div> Energy contributions of configuration classes</div><div><br></div><div> CLASS
SQ.NORM ECORR1 ECORR2</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div><div> Internals************** 0.00000000 -0.44063954</div><div> Singles ************** -0.08561890 -0.00658060</div><div> Pairs ************** -0.39094536 -0.02934927</div><div> Total ************** -0.47656426 -0.47656941</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div><div><br></div><div><br></div><div> Reference energy -118.21513715</div><div> Nuclear energy 0.00000000</div><div> Kinetic energy
40.16272361</div><div> One electron energy -201.49319220</div><div> Two electron energy 82.80148564</div><div> Virial quotient -2.95527036</div><div> Correlation energy -0.47656941</div><div> !MRCI STATE 1.4 Energy -118.691706560518</div><div><br></div><div> !MRCI STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000</div><div> Dipole moment /Debye 0.00000000 0.00000000 0.00000000</div><div><br></div><div> Cluster corrected energies
*************** (Davidson, fixed reference)</div><div> Cluster corrected energies -118.73057011 (Davidson, relaxed reference)</div><div> Cluster corrected energies -118.73057011 (Davidson, rotated reference)</div><div><br></div><div> Cluster corrected energies -118.21513715 (Pople, fixed reference)</div><div> Cluster corrected energies -118.72704614 (Pople, relaxed reference)</div><div> Cluster corrected energies -118.72824991 (Pople, rotated reference)</div><div><br></div><div>Input:</div><div><br></div><div>***,test</div><div>memory,4000,m</div><div><br></div><div>basis=vtz-pp</div><div><br></div><div>geometry={</div><div>Pt</div><div>}</div><div><br></div><div>{hf;occ,4,1,1,1,1,1,1,0;wf,20,1,0;}</div><div><br></div><div>! Pt+: 4F, 4P,
4F</div><div>{multi;natorb,ci;</div><div>frozen,0;closed,1,1,1,0,1,0,0,0;occ,4,1,1,1,1,1,1,0;</div><div>wf,17,1,3;state,2;</div><div>wf,17,4,3;state,5;</div><div>wf,17,6,3;state,5;</div><div>wf,17,7,3;state,5;</div><div>}</div><div><br></div><div>{ci;</div><div>core,0;closed,1,1,1,0,1,0,0,0;occ,4,1,1,1,1,1,1,0;</div><div>wf,17,4,3;state,5;</div><div>}</div><div><br></div><div>{ci,SWAP,ROTREF=-1;</div><div>core,0;closed,1,1,1,0,1,0,0,0;occ,4,1,1,1,1,1,1,0;</div><div>wf,17,4,3;state,5;</div><div>}</div><div>---</div><div><br></div><div>Best,</div><div>Wenli</div></div></div></body></html>