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<body class='hmmessage'><div dir='ltr'>Dear molpro users and developers,<br>the convergence of the scf of a casscf calculation seemingly depends on whether a cpmcscf directive is present in the multi block, or not. Mostly this happens at some point in an optimization and often is solvable by doing a singlepoint and energy only calculation for the structure, and then, with the converged wfu, resuming the optimization. For the input I write below even with the converged wfu from the first multi block, the second one, with the cpmcscf directive reaches the maximum number of iterations:<br><br>***<br>memory,100,m<br><br>BASIS<br>DEFAULT=6-31+G*<br>END;<br><br>symmetry,nosym<br>orient,noorient<br>Angstrom<br>geomtyp=xyz<br>geometry={<br> 4<br> <br> N 0.000000 0.000000 0.000000<br> F 0.000000 0.000000 1.434600<br> H 0.000000 1.007860 -0.191804<br> H 0.961099 -0.303437 -0.191795<br>}<br><br>{hf; save,2140.2}<br><br>{multi<br>occ,12<br>closed,2<br>wf,18,1,0; state,4<br>wf,18,1,2; state,4<br>}<br><br>{multi<br>maxit,40<br>occ,12<br>closed,2<br>wf,18,1,0; state,4<br>wf,18,1,2; state,4<br>cpmcscf,grad,1.1,ms2=0,accu=1.d-5,record=5101.1<br>}<br><br>{multi<br>maxit,40<br>occ,12<br>closed,2<br>wf,18,1,0; state,4<br>wf,18,1,2; state,4<br>}<br><br>---<br><br>____________________________________________________<br>This results in<br>first multi scf:<br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br><br> 1 80 49 0 -154.63964739 -154.77949122 -0.13984384 0.33212873 0.00026478 0.08669871 0.10D+01 2.87<br> 2 79 92 0 -153.52558790 -151.72624807 1.79933983 0.29115246 0.00012134 2.69402663 0.58D+00 8.25<br> 3 77 73 0 -154.61598831 -154.75143209 -0.13544378 0.62374711 0.00004076 0.38421223 0.78D+00 12.89<br> 4 41 72 0 -154.76451568 -154.76861142 -0.00409574 0.08876653 0.00000005 0.00234610 0.21D+00 17.38<br> 5 40 59 0 -154.76866112 -154.76866326 -0.00000214 0.00195771 0.00000001 0.00020957 0.46D-02 21.18<br> 6 38 30 0 -154.76866326 -154.76866326 -0.00000000 0.00000833 0.00000002 0.00026626 0.24D-03 23.03<br><br> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.77D-05<br><br>second multi scf:<br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br><br> 1 42 76 0 -154.76866326 -154.76866327 -0.00000001 0.00000766 0.00000000 0.00012848 0.10D-02 4.29<br> 2 42 57 0 -154.76866327 -154.76866328 -0.00000001 0.00000819 0.00000000 0.00022740 0.10D-02 8.16<br> 3 43 56 0 -154.76866329 -154.76866329 -0.00000001 0.00000809 0.00000000 0.00020411 0.71D-03 12.09<br> 4 42 57 0 -154.76866329 -154.76866331 -0.00000001 0.00000731 0.00000000 0.00020463 0.13D-02 15.93<br> 5 42 55 0 -154.76866331 -154.76866332 -0.00000001 0.00000882 0.00000000 0.00024510 0.95D-03 19.65<br>[...]<br> 36 42 53 0 -154.76866356 -154.76866356 -0.00000000 0.00000396 0.00000000 0.00011080 0.54D-03 136.25<br> 37 42 53 0 -154.76866356 -154.76866356 -0.00000000 0.00000372 0.00000000 0.00010402 0.51D-03 139.95<br> 38 42 53 0 -154.76866356 -154.76866357 -0.00000000 0.00000349 0.00000000 0.00009744 0.48D-03 143.59<br> 39 42 58 0 -154.76866357 -154.76866357 -0.00000000 0.00000327 0.00000000 0.00009110 0.45D-03 147.64<br><br> ** WVFN **** MAXIMUM NUMBER OF ITERATIONS REACHED<br><br>third multi scf:<br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br><br> 1 30 43 0 -154.76866357 -154.76866357 -0.00000000 0.00000305 0.00000252 0.00003671 0.11D-03 2.30<br><br> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.30D-05<br>____________________________________________________<br><br><br>This was tested with the molpro2012 binary version patchlvl 3, as well as my self compiled one, patchlvl 6, and some molpro2010 p24 version. All Linux x86_64, different intel processors, independent of single- or multicore usage. I'm quite sure it is not a problem of the triplet states, the input is just a random example, where it happens reproducible at a certain structure.<br>Is this a bug, or for some reason (like determinants vs. csfs, or so) not avoidable?<br>Sven<br><br>(On a side note, for this reason in multi optimizations it would be helpful to be able to do something like:<br>text,begin; multi; {multi;cpmcscf}; optg,startcmd=text;<br>But if you try this, the program dies in the first multi block, telling you, that you need a cpmcscf directive in multi, for optg. Procedures don't help either.)<br> </div></body>
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