<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:13px"><div id="yui_3_16_0_ym19_1_1485302762056_10984">Dear Molpro users,</div><div id="yui_3_16_0_ym19_1_1485302762056_10985"> </div><div id="yui_3_16_0_ym19_1_1485302762056_10986">I'm running the CASPT2 calculation with active space (10,10).</div><div id="yui_3_16_0_ym19_1_1485302762056_10987">The number of electrons of my studied molecule is 172.</div><div id="yui_3_16_0_ym19_1_1485302762056_10988"><br id="yui_3_16_0_ym19_1_1485302762056_10989"></div><div id="yui_3_16_0_ym19_1_1485302762056_10990">If I set memory=512 or 700 MW in input file, it will list "insufficient memory" information at the end of the output file.</div><div id="yui_3_16_0_ym19_1_1485302762056_10991">----------------------</div><div id="yui_3_16_0_ym19_1_1485302762056_10992"> Energy contribution and norm by symmetry for space I1</div><div id="yui_3_16_0_ym19_1_1485302762056_10993"> ISymI= 1 -0.00503 0.01144</div><div id="yui_3_16_0_ym19_1_1485302762056_10994"><br id="yui_3_16_0_ym19_1_1485302762056_10995"></div><div id="yui_3_16_0_ym19_1_1485302762056_10996"> Diagonal Coupling coefficients finished. Storage:91338062 words, CPU-Time: 1395.20 seconds.</div><div id="yui_3_16_0_ym19_1_1485302762056_10997"> Energy denominators for pairs finished in 0 passes. Storage: 4481213 words, CPU-time: 6.39 seconds.</div><div id="yui_3_16_0_ym19_1_1485302762056_10998"> insufficient memory available - require 381135279 have</div><div id="yui_3_16_0_ym19_1_1485302762056_10999"> 381132169</div><div id="yui_3_16_0_ym19_1_1485302762056_11000"> the request was for real words</div><div id="yui_3_16_0_ym19_1_1485302762056_11001">----------------------</div><div id="yui_3_16_0_ym19_1_1485302762056_11002"><br id="yui_3_16_0_ym19_1_1485302762056_11003"></div><div id="yui_3_16_0_ym19_1_1485302762056_11004"><br id="yui_3_16_0_ym19_1_1485302762056_11005"></div><div id="yui_3_16_0_ym19_1_1485302762056_11006">However, when I increase the memory setup in input, then it always shut down at</div><div id="yui_3_16_0_ym19_1_1485302762056_11007">----------------------</div><div id="yui_3_16_0_ym19_1_1485302762056_11008"> Number of core orbitals: 24 ( 24 )</div><div id="yui_3_16_0_ym19_1_1485302762056_11009"> Number of closed-shell orbitals: 57 ( 57 )</div><div id="yui_3_16_0_ym19_1_1485302762056_11010"> Number of active orbitals: 10 ( 10 )</div><div id="yui_3_16_0_ym19_1_1485302762056_11011"> Number of external orbitals: 293 ( 293 )</div><div id="yui_3_16_0_ym19_1_1485302762056_11012"><br id="yui_3_16_0_ym19_1_1485302762056_11013"></div><div id="yui_3_16_0_ym19_1_1485302762056_11014"> Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL</div><div id="yui_3_16_0_ym19_1_1485302762056_11015">----------------------</div><div id="yui_3_16_0_ym19_1_1485302762056_11016">Where it is shown before listing "Energy denominators".</div><div id="yui_3_16_0_ym19_1_1485302762056_11017"><br id="yui_3_16_0_ym19_1_1485302762056_11018"></div><div id="yui_3_16_0_ym19_1_1485302762056_11019">Does anyone know how to solve this problem?</div><div id="yui_3_16_0_ym19_1_1485302762056_11020">Any comments are welcome!</div><div id="yui_3_16_0_ym19_1_1485302762056_11021"><br id="yui_3_16_0_ym19_1_1485302762056_11022"></div><div id="yui_3_16_0_ym19_1_1485302762056_11023">Thank you.</div><div id="yui_3_16_0_ym19_1_1485302762056_11023"><br></div><div id="yui_3_16_0_ym19_1_1485302762056_11097">Cherry, Chun-Jui Tan (譚俊瑞)<br id="yui_3_16_0_ym19_1_1485302762056_11098">Ph.D. Candidate<br id="yui_3_16_0_ym19_1_1485302762056_11099"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1485302762056_11100">Department of Chemistry,<br id="yui_3_16_0_ym19_1_1485302762056_11101">National Central University,<br id="yui_3_16_0_ym19_1_1485302762056_11102">Jhong-Li, Taiwan 32001, ROC.<br id="yui_3_16_0_ym19_1_1485302762056_11103"><br id="yui_3_16_0_ym19_1_1485302762056_11104">TEL: +886-3-4227151 ext.65929<br id="yui_3_16_0_ym19_1_1485302762056_11105">Email: cherry4022@yahoo.com.tw</div><div id="yui_3_16_0_ym19_1_1485302762056_11024"><br id="yui_3_16_0_ym19_1_1485302762056_11025"></div><div id="yui_3_16_0_ym19_1_1485302762056_11026"><br id="yui_3_16_0_ym19_1_1485302762056_11027"></div><div id="yui_3_16_0_ym19_1_1485302762056_11028"><br id="yui_3_16_0_ym19_1_1485302762056_11029"></div><div id="yui_3_16_0_ym19_1_1485302762056_11030" dir="ltr">----------The setup of my input file is shown below: ----------</div><div id="yui_3_16_0_ym19_1_1485302762056_11031"><br id="yui_3_16_0_ym19_1_1485302762056_11032"></div><div id="yui_3_16_0_ym19_1_1485302762056_11033">memory,512,m</div><div id="yui_3_16_0_ym19_1_1485302762056_11034">file,2,ome_cas10_sa3-w-s1_pt2-2.wfu</div><div id="yui_3_16_0_ym19_1_1485302762056_11035">symmetry,nosym</div><div id="yui_3_16_0_ym19_1_1485302762056_11036"><br id="yui_3_16_0_ym19_1_1485302762056_11037"></div><div id="yui_3_16_0_ym19_1_1485302762056_11038">basis=6-31G*</div><div id="yui_3_16_0_ym19_1_1485302762056_11039"><br id="yui_3_16_0_ym19_1_1485302762056_11040"></div><div id="yui_3_16_0_ym19_1_1485302762056_11041">{casscf</div><div id="yui_3_16_0_ym19_1_1485302762056_11042">closed,81</div><div id="yui_3_16_0_ym19_1_1485302762056_11043">occ,91</div><div id="yui_3_16_0_ym19_1_1485302762056_11044">wf,172,1,0</div><div id="yui_3_16_0_ym19_1_1485302762056_11045">state,3</div><div id="yui_3_16_0_ym19_1_1485302762056_11046">WEIGHT,0.0,0.5,0.5</div><div id="yui_3_16_0_ym19_1_1485302762056_11047">MAXITER,40</div><div id="yui_3_16_0_ym19_1_1485302762056_11048">iprint,micro,civector</div><div id="yui_3_16_0_ym19_1_1485302762056_11049">CPMCSCF,GRAD,2.1</div><div id="yui_3_16_0_ym19_1_1485302762056_11050">}</div><div id="yui_3_16_0_ym19_1_1485302762056_11051"><br id="yui_3_16_0_ym19_1_1485302762056_11052"></div><div id="yui_3_16_0_ym19_1_1485302762056_11053">{rs2c,MIX=3,root=2,SHIFT=0.2</div><div id="yui_3_16_0_ym19_1_1485302762056_11054"> state,3</div><div id="yui_3_16_0_ym19_1_1485302762056_11055"> WEIGHT,0.0,0.5,0.5}</div><div id="yui_3_16_0_ym19_1_1485302762056_11056"><br id="yui_3_16_0_ym19_1_1485302762056_11057"></div><div id="yui_3_16_0_ym19_1_1485302762056_11058"><br id="yui_3_16_0_ym19_1_1485302762056_11059"></div><div id="yui_3_16_0_ym19_1_1485302762056_11060">I also tried:</div><div id="yui_3_16_0_ym19_1_1485302762056_11061">{rs2c,MIX=2,root=2,SHIFT=0.2</div><div id="yui_3_16_0_ym19_1_1485302762056_11062"> state,2</div><div id="yui_3_16_0_ym19_1_1485302762056_10858"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1485302762056_11063"> WEIGHT,0.0,1.0}</div><div></div><div id="yui_3_16_0_ym19_1_1485302762056_10859"><br></div><div class="signature" id="yui_3_16_0_ym19_1_1485302762056_10861"><div></div></div></div></body></html>