<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Hi, </div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">I'm trying to optimise geometry of my system on the first excited state PES. I'm using RS2 option for it. I tried two possibilities, one found in Molpro manual and the other on the mailing list. However none of them are working for me. </div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">Here is my first input (as in molpro manual):</div><div
style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; font-style: normal; background-color: transparent; "><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">hf;accu,12</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">{multi,</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">occ,25,8</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">closed,22,1</span></div><div style="background-color: transparent; "><span
style="background-color: rgb(248, 221, 221);">natorb,,ci</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">wf,58,1,0;state,2</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">}</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">rs2,mix=2,root=2,shift=0.5</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">wf,58,1,0</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">state,2</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">optg,gradient=1.d-5</span></div><div style="background-color: transparent;
"><span style="background-color: rgb(248, 221, 221);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">---</span></div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">which didn't work, however there was no error msg in the output of the job, it just stopped after printing this:</div><div style="background-color: transparent; "><br></div><div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);">Weight factors for SA-density in H0: 0.500000 0.500000</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"> FIMAX= 0.13D+00 FXMAX= 0.40D-09 DIAG= F F NOREF=1 NOINT=0
IHPPD=2</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"> Nuclear energy: 350.06347029</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"> Core energy: -477.43127700</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"> Zeroth-order valence energy: -27.22213055 -26.74158959</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"> Zeroth-order total energy: -154.58993726
-154.10939630</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"> First-order energy: -221.10951433 -221.39773959</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"> Using uncontracted singles</span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(248, 221, 221);"> Diagonal Coupling coefficients finished. Storage:10600649 words, CPU-Time: 0.56 seconds.</span></div><div style="background-color: transparent; "><span
style="background-color: rgb(248, 221, 221);"> Energy denominators for pairs finished in 0 passes. Storage:10170642 words, CPU-time: 0.00 seconds.</span></div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">Here's the second input I've tried after looking into the mailing list:</div><div style="background-color: transparent; "><br></div><div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> basis=STO-3G</span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> {hf,</span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250,
225);"> occ,24,5</span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> wf,58,1,0}</span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"><br></span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> {optg,gradient=1.d-5,procedure=runrs2}</span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> </span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> runrs2={ </span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> {casscf </span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> occ,25,8 </span></div><div
style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> closed,22,1 </span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> wf,58,1,0;state,2}</span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> {rs2;state,1,2;option,nstati=2}</span></div><div style="background-color: transparent; "><span style="background-color: rgb(252, 250, 225);"> } </span><span style="background-color: transparent; "> </span></div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">This doesn't work either. For some reason the job stops after printing this:</div><div style="background-color: transparent; "><br></div><div><div><span style="background-color: rgb(252, 250,
225);">Reference wavefunction optimized for reference space (refopt=1)</span></div><div><span style="background-color: rgb(252, 250, 225);"><br></span></div><div><span style="background-color: rgb(252, 250, 225);"> State Reference Energy</span></div><div><span style="background-color: rgb(252, 250, 225);"> 2 -375.50713588</span></div><div><span style="background-color: rgb(252, 250, 225);"> 1 -375.69945158</span></div><div><span style="background-color: rgb(252, 250, 225);"><br></span></div><div><span style="background-color: rgb(252, 250, 225);"> Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.48D-02</span></div><div><span style="background-color: rgb(252, 250, 225);"> Number of N-2 electron functions: 625</span></div><div><span style="background-color: rgb(252, 250, 225);"> Number of N-1
electron functions: 4636170</span></div><div><span style="background-color: rgb(252, 250, 225);"><br></span></div><div><span style="background-color: rgb(252, 250, 225);"> Number of internal configurations: 774334</span></div><div><span style="background-color: rgb(252, 250, 225);"> Number of singly external configurations: 30052386</span></div><div><span style="background-color: rgb(252, 250, 225);"> Number of doubly external configurations: 29991</span></div><div><span style="background-color: rgb(252, 250, 225);"> Total number of contracted configurations: 30856711</span></div><div><span style="background-color: rgb(252, 250, 225);"> Total number of uncontracted configurations: 471841242</span></div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">Again no
error msg so I have no idea what is wrong with it. </div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">Can anyone help? Thanks a lot. </div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">Regards,</div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; ">Justyna Żurek</div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; "><br></div><div style="background-color: transparent; "><br></div></div><div style="background-color: transparent; "><br></div></div><div style="background-color: transparent; "><br></div></div></div></div></body></html>