<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">Hello,</div><div class=""><br class=""></div><div class="">Could someone help me to interpret the RS2C output below.</div><div class="">Does the existence of small denominators means that something is going wrong?</div><div class="">How can I improve this calculation?</div><div class=""><br class=""></div><div class="">Many thanks for any help or comment</div><div class=""><br class=""></div><div class="">Jacky</div><div class=""><br class=""></div><div class="">Input:</div><div class="">====</div><div class=""><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> {casscf</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> closed,12;occ,13,4,4</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> wf,37,2,1;state,3</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> wf,37,3,1;state,3}</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> {rs2c;</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> core,6;closed,12;occ,13,4,4</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> wf,37,2,1;state,1,3}</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><br class=""></div></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class="">Output</div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class="">======</div><div class=""><span style="font-family: Menlo;" class=""> Small denominators or large coefficients in configuration space S0</span></div><div class=""><div style="margin: 0px; line-height: normal; font-family: Menlo; min-height: 16px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> State Orb.Sym Configuration (Nact-1)-electrons Denom MaxRhs MaxCoeff Ept2</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 1.2 222002220 0.07887 0.00367 -0.04654 -0.00017</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 2.2 222002220 0.09911 -0.00584 0.05892 -0.00034</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 3.2 222002220 0.12543 -0.00332 0.02651 -0.00009</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 4.2 222002220 0.14904 0.00429 -0.02879 -0.00012</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 5.2 222002220 0.18545 -0.00231 0.01244 -0.00003</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 1.2 222202200 0.17387 -0.00156 0.00895 -0.00001</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 2.2 222202200 0.19411 0.00238 -0.01225 -0.00003</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 1.3 222102210 0.12716 -0.00515 0.04047 -0.00032</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 2.3 222102210 0.14553 0.00765 -0.05254 -0.00063</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 3.3 222102210 0.16980 0.00407 -0.02395 -0.00017</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 4.3 222102210 0.19334 -0.00444 0.02296 -0.00019</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo; min-height: 16px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Energy contribution and norm by symmetry for space S0</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ISymA= 1 -0.01076 0.00525</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ISymA= 2 -0.04583 0.05887</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ISymA= 3 -0.06182 0.08397</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ISymA= 4 -0.00403 0.00165</span></div><div style="margin: 0px; line-height: normal; font-family: Menlo; min-height: 16px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div></div><div style="margin: 0px; line-height: normal; font-family: Menlo; min-height: 16px;" class=""><div style="margin: 0px; line-height: normal;" class=""><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 1 1 3 1.19173066 0.00000000 -243.88073668 0.00000000 -0.89445997 0.19D+00 0.22D+00 3.02</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 2 1 3 1.41295313 -0.89239039 -244.77312707 -0.89239039 0.00115953 0.12D-02 0.27D-03 6.48</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 3 1 3 1.41565461 -0.89410973 -244.77484641 -0.00171934 -0.00162692 0.62D-04 0.16D-05 14.20</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 4 1 3 1.41604103 -0.89417011 -244.77490679 -0.00006038 0.00004295 0.40D-05 0.87D-07 21.86</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 5 1 3 1.41618583 -0.89417439 -244.77491106 -0.00000428 -0.00005868 0.46D-06 0.37D-08 29.57</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 6 1 3 1.41620399 -0.89417485 -244.77491153 -0.00000046 0.00000360 0.64D-07 0.35D-09 32.90</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 7 1 3 1.41621434 -0.89417491 -244.77491159 -0.00000006 -0.00000455 0.11D-07 0.47D-10 36.31</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 8 1 3 1.41621571 -0.89417492 -244.77491160 -0.00000001 0.00000052 0.21D-08 0.70D-11 43.93</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 9 1 3 1.41621679 -0.89417493 -244.77491160 -0.00000000 -0.00000052 0.44D-09 0.15D-11 55.84</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 10 1 3 1.41621690 -0.89417493 -244.77491161 -0.00000000 0.00000009 0.11D-09 0.30D-12 76.41</span></div><div style="margin: 0px; line-height: normal; min-height: 16px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Energy contributions for state 1.2:</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ===================================</span></div><div style="margin: 0px; line-height: normal; min-height: 16px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Energy contr. SQ.Norm of FOWF</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space I0 0.00000000 0.00000000</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space I1 -0.00018664 0.00011376</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space I2 -0.00135711 0.00079628</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space S0 -0.12237851 0.15407689</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space Sc -0.09182779 0.04338081</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space Pc -0.67842488 0.21784916</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space P0 0.00000000 0.00000000</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space P1 -0.00005453 0.00001514</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space P2 -0.11627693 0.04604559</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Space P1,P2 -0.67842488 0.21784916</span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div></div></body></html>