<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv970233532"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div id="yiv970233532yui_3_2_0_13_132315186019748"><span id="yiv970233532yui_3_2_0_13_132315186019785">Dear Molpro developers and subscribers,</span><span><br></span></div><div id="yiv970233532yui_3_2_0_13_132315186019792"><span id="yiv970233532yui_3_2_0_13_132315186019785">I want to </span><span id="yiv970233532yui_3_2_0_13_132315186019785">calculate first 3 a' states of the b7 cluster geometry with cs point group</span><span id="yiv970233532yui_3_2_0_13_132315186019785"> using multi state caspt2 calculation. </span></div><div id="yiv970233532yui_3_2_0_13_1323151860197154"><span id="yiv970233532yui_3_2_0_13_132315186019785">First I tried multi state - multi reference caspt2
calculations using the following input.</span></div> <span style="color:rgb(255, 64, 64);">***,coupling constants</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> memory,750,m</span><br style="color:rgb(255, 64,
64);"><span style="color:rgb(255, 64, 64);"> basis = cc-pvdz</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> geomtyp = xyz</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> geometry = {7,</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> testing</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> b 0.570766 -0.003545 0.000000</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> b 0.226880 1.761462 0.000000</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> b -0.251612 0.843642
1.225464</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> b -0.251612 -0.841773 1.230988</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> b 0.208804 -1.761654 0.000000</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> b -0.251612 -0.841773 -1.230988</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> b -0.251612 0.843642 -1.225464</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> }</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> {
rhf;occ,12,6;wf,36,1,0;}</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> { multi;occ,15,8;closed,9,4;wf,35,1,1;state,3;}</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> { rs2,mix=3;state,3}</span><br style="color:rgb(255, 64, 64);"><span style="color:rgb(255, 64, 64);"> exit</span><br>The output is <br><span id="yiv970233532yui_3_2_0_13_1323151860197219" style="color:rgb(255, 0, 0);"> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 1 1 1 1.11458986
0.00000000 -172.53686711 0.00000000 -0.47173386 0.11D+00 0.15D+00 4086.88</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 1 2 2 1.14040849 0.00000000 -172.45666411 0.00000000 -0.48674798 0.14D+00 0.15D+00 4086.88</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 1 3 3 1.13323093 0.00000000 -172.45126929 0.00000000 -0.47685790 0.13D+00 0.15D+00 4086.88</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> NO CONVERGENCE IN CIRS2II. MAXITI= 50
DE= 0.134D-17 VAR= 0.637D+01</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 2 1 1 1.28565163 -0.49207255 -173.02893966 -0.49207255 -0.00268331 0.19D-02 0.92D-03 6293.54</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 2 2 2 347.69521990 -6.60643600 -179.06310011 -6.60643600 -0.01546806 0.88D+00 0.11D-02 6293.54</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 2 3 3 2852.28923595 -90.80603719 -263.25730648 -90.80603719
-0.00861259 0.19D+01 0.11D-02 6293.54</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> NO CONVERGENCE IN CIRS2II. MAXITI= 50 DE= 0.000D+00 VAR= 0.376D+04</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 3 1 1 1.29270395 -0.49631131 -173.03317842 -0.00423876 -0.00257874 0.71D-04 0.27D-04 8484.71</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 3 2 2150405.19031346 -2413.03808658 -2585.49475069 -2406.43165058 -0.01942981 0.55D+01 0.11D-02 8484.71</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 3
3 3************************************************************ -0.01654675 0.12D+03 0.22D-02 8484.71</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> NO CONVERGENCE IN CIRS2II. MAXITI= 50 DE= 0.000D+00 VAR= 0.214D+07</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 4 1 1 1.29410982 -0.49644548 -173.03331259 -0.00013418 -0.00003599 0.36D-05 0.14D-05 10684.36</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 4 2 2************************************************************ -0.04655063 0.49D+02 0.16D-01 10684.36</span><br style="
color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 4 3 3************************************************************ -0.36395025 0.27D+04 0.20D+00 10684.36</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> NO CONVERGENCE IN CIRS2II. MAXITI= 50 DE= 0.318D-17 VAR= 0.122D+10</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 5 1 1 1.29441444 -0.49645203 -173.03331914 -0.00000654 -0.00008324 0.25D-06 0.87D-07 12941.86</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 5 2
2************************************************************ -0.24838833 0.23D+03 0.11D+00 12941.86</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 5 3 3************************************************************ -4.49998709 0.25D+05 0.21D+01 12941.86</span><br style="color:rgb(255, 0, 0);"><span id="yiv970233532yui_3_2_0_13_1323151860197222" style="color:rgb(255, 0, 0);"> NO CONVERGENCE IN CIRS2II. MAXITI= 50 DE= 0.000D+00 VAR= 0.693D+12</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 6 1 1 1.29447027 -0.49645243 -173.03331954 -0.00000041 -0.00000054 0.19D-07 0.68D-08 15164.80</span><br style="
color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 6 2 2************************************************************ -0.67145839 0.11D+04 0.33D+00 15164.80</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> 6 3 3************************************************************ -9.08453778 0.11D+06 0.38D+01 15164.80</span><br style="color:rgb(255, 0, 0);"><span style="color:rgb(255, 0, 0);"> NO CONVERGENCE IN CIRS2II. MAXITI= 50 DE= 0.419D-17 VAR= 0.395D+15</span><br style="color:rgb(255, 0, 0);"><span id="yiv970233532yui_3_2_0_13_1323151860197770" style="color:rgb(255, 0, 0);"></span>and goes on to iteration 30, finally saying convergence problem. I read through the manual, want to check any intruder problem occurring.
<br>Even
though fourth state is not energetically nearer to the third state and energy of neighboring molecular orbitals are not degenerate , I increased <br>the no of states to mix to 4 and calculated the above states with single state - single reference caspt2 (as ms - mr - caspt2 taking so much time) with <br>following input. <br><span id="yiv970233532yui_3_2_0_13_1323151860197247" style="color:rgb(64, 64, 255);"> ***,coupling constants</span><br style="color:rgb(64, 64, 255);"><span style="color:rgb(64, 64, 255);"> memory,750,m</span><br style="color:rgb(64, 64, 255);"><span style="color:rgb(64, 64, 255);"> basis = aug-cc-pvdz</span><br style="color:rgb(64, 64, 255);"><span style="color:rgb(64, 64, 255);"> geomtyp = xyz</span><br style="color:rgb(64, 64, 255);"><span style="color:rgb(64, 64, 255);"> geometry = {7,</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197266"
style="color:rgb(64, 64, 255);"> testing</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197273" style="color:rgb(64, 64, 255);"> b 0.570766 -0.003545 0.000000</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197278" style="color:rgb(64, 64, 255);"> b 0.226880 1.761462 0.000000</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197283" style="color:rgb(64, 64, 255);"> b -0.251612 0.843642 1.225464</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197288" style="color:rgb(64, 64, 255);"> b
-0.251612 -0.841773 1.230988</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197293" style="color:rgb(64, 64, 255);"> b 0.208804 -1.761654 0.000000</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197298" style="color:rgb(64, 64, 255);"> b -0.251612 -0.841773 -1.230988</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197303" style="color:rgb(64, 64, 255);"> b -0.251612 0.843642 -1.225464</span><br style="color:rgb(64, 64, 255);"><span style="color:rgb(64, 64, 255);"> }</span><br style="color: rgb(64, 64, 255);"><span style="color: rgb(64, 64, 255);">{
rhf;occ,12,6;wf,35,1,1;}</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197252" style="color:rgb(64, 64, 255);"></span><span id="yiv970233532yui_3_2_0_13_1323151860197308" style="color:rgb(64, 64, 255);"> { multi;occ,15,8;closed,9,4;wf,35,1,1;state,4;}</span><br style="
color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197313" style="color:rgb(64, 64, 255);"> { rs2,mix=4,init;state,1,1;}</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197318" style="color:rgb(64, 64, 255);"> { rs2,mix=4;state,1,2;}</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197323" style="color:rgb(64, 64, 255);"> { rs2,mix=4;state,1,3;}</span><br style="color:rgb(64, 64, 255);"><span id="yiv970233532yui_3_2_0_13_1323151860197257" style="color:rgb(64, 64, 255);"></span><span style="color:rgb(64, 64, 255);"> exit</span><br>First two state calculations went fine but the last state {rs2,mix=4;state,1,3} is not converging instead it is diverging. <br>Can you please suggest me how can I converge these energies. <br>Thanks you very much, <br> <span
id="yiv970233532yui_3_2_0_13_1323151860197455" class="yiv970233532tab">
</span><span id="yiv970233532yui_3_2_0_13_1323151860197460" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197465" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197470" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197475" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197480" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197485" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197490" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197495" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197500" class="yiv970233532tab"> </span><span
id="yiv970233532yui_3_2_0_13_1323151860197505" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197510" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197515" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197520" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197525" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197530" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197535" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197540" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197545" class="yiv970233532tab"> </span><span
id="yiv970233532yui_3_2_0_13_1323151860197550" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197555" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197560" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197565" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197570" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197575" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197580" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197585" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197590" class="yiv970233532tab"> </span><span
id="yiv970233532yui_3_2_0_13_1323151860197595" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197600" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197605" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197610" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197615" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197620" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197625" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197630" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197635" class="yiv970233532tab"> </span><span
id="yiv970233532yui_3_2_0_13_1323151860197640" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197645" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197650" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197655" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197660" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197665" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197670" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197675" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197680" class="yiv970233532tab"> </span><span
id="yiv970233532yui_3_2_0_13_1323151860197685" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197690" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197695" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197700" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197705" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197710" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197715" class="yiv970233532tab"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197720" class="yiv970233532tab"> Yours sincerely </span><span id="yiv970233532yui_3_2_0_13_1323151860197725" class="yiv970233532tab"></span><span id="yiv970233532yui_3_2_0_13_1323151860197730"
class="yiv970233532tab"><br></span><div id="yiv970233532yui_3_2_0_13_132315186019754" style="text-align:left;"><div id="yiv970233532yui_3_2_0_13_1323151860197258" style="text-align:right;"><span id="yiv970233532yui_3_2_0_13_1323151860197326" style="font-style:italic;"> <span style="color:rgb(255, 0, 0);"> </span><span id="yiv970233532yui_3_2_0_13_1323151860197757" class="yiv970233532yui_3_2_0_13_132315186019764" style="font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">S.Rajagopala Reddy</span></span><br class="yiv970233532yui_3_2_0_13_132315186019766"
style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"><span id="yiv970233532yui_3_2_0_13_1323151860197329" class="yiv970233532yui_3_2_0_13_132315186019768" style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0,
0);"> Prof.Mahapatra lab</span><br class="yiv970233532yui_3_2_0_13_132315186019770" style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"><span id="yiv970233532yui_3_2_0_13_1323151860197332" class="yiv970233532yui_3_2_0_13_132315186019772" style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0,
0);"> School of Chemistry</span><br class="yiv970233532yui_3_2_0_13_132315186019774" style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"><span id="yiv970233532yui_3_2_0_13_1323151860197336" style="font-style:italic;"><span id="yiv970233532yui_3_2_0_13_1323151860197335" class="yiv970233532yui_3_2_0_13_132315186019778" style="font-family:times new roman, new york, times, serif;color:rgb(255, 0,
0);"> University of Hyderabad</span></span><br></div><span style="font-style:italic;"></span></div></div></div></div></div></body></html>