<br><br>---------- Forwarded message ----------<br><span class="gmail_quote">From: <b class="gmail_sendername">Wang Mingwei</b> <<a href="mailto:mingwei6114@gmail.com">mingwei6114@gmail.com</a>><br>Date: 07-Feb-2007 10:56
<br>Subject: Re: [molpro-user] UHF Error from Molpro 2006.1.<br>To: Brian Prascher <<a href="mailto:bprascher@yahoo.com">bprascher@yahoo.com</a>><br><br></span>Brian Prascher,<br><br>Thank you very much for your reply. I have check my basis input and the two different input types are exactly the same. I also tried 'start,h0' in the UHF calculation as you told me, but the same error came out. So, how to figure out this point?
<br><br>Later, I tried RHF calculation and used the corresponding wave function as starting wave function for following CASSCF. The following lines are the corresponding input:<br><br>{rhf;closed,93;occ,93;wf,186,1,0;}<br>
{multi;frozen,86;closed,88;occ,98;wf,186,1,0;}<br>{multi;frozen,86;closed,88;occ,98;wf,186,1,2;}<br>{multi;frozen,86;closed,88;occ,98;wf,186,1,2;wf,186,1,0;}<br>{mrci;core,86;closed,88;occ,98;wf,186,1,0;<br>pspace,0.2;<br>
option,nstati=3,maxit=100,maxiti=800;}<br><br><div><span class="gmail_quote">In this case all the calculation are completed. What puzzled me is that the active orbitals coming from the CASSCF calculation are not what I expected the ten d-orbitals of Manganese. So, how to resolve this problem?
Mingwei,<br><br>You might check your basis input in 2006.1 to make<br>sure that the two different input types between 2002<br>and 2006 are exactly the same (easily verified since<br>you have 'gprint,basis' already). You might also try
<br>changing the start guess in 2006 (the default is<br>'start,atden'), but try 'start,h0' just in case since<br>the first few iterations in 2006 are drastically<br>different from 2002.<br><br>Hope that helps,
<br>~brian prascher<br><br><br>--- Wang Mingwei <<a href="mailto:mingwei6114@gmail.com" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">mingwei6114@gmail.com</a>> wrote:<br><br>> Hello everyone,
<br>><br>> I calculated the energy of one molecule of 40<br>
> atoms using UHF. Firstly, I<br>> used the version of 2002.6 of MOLPRO. It's no<br>> problem. But when I perform<br>> the same calcultaion using the version of<br>> 2006.1. Following error<br>> occured. Is it a bug?
<br>><br>> Input file of Molpro 2002.6:<br>><br>> ***C8H16Mn2N4O10<br>> memory,250,m<br>> gprint,orbital,basis<br>> geomtyp=xyz<br>> geometry={<br>> 40<br>> This is geometry input for C8H16Mn2N4O10
<br>> Mn 0.000000 0.000000 0.000000<br>> Mn 0.000000 0.000000 3.575252<br>> O 1.251478 0.000000 1.757964<br>> O -1.251441 0.000000 1.819554<br>> O 3.162576 1.011852
2.056833<br>> O -3.162479 -1.011987 1.520810<br>> O -0.344552 -2.050500 -0.343898<br>> O 0.292104 2.050530 3.964637<br>> O 0.867976 -2.545929 -2.086456<br>> O 1.524930
-0.102322 -1.524660<br>> O -1.726529 0.102361 4.867031<br>> H 1.432976 -0.877133 -1.862956<br>> H -1.683687 0.877078 5.214954<br>> H 1.690751 0.480798 -2.119240<br>> H -
1.975367 -0.480755 5.431926<br>> N -0.131201 2.240930 -0.163742<br>> N 0.106612 -2.240998 3.755937<br>> N -1.800144 0.468244 -1.336609<br>> N 1.591303 -0.468337 5.154611
<br>
> C 2.529355 -0.034117 1.955574<br>> C -2.529434 0.033974 1.621950<br>> C 0.000045 -2.869634 -1.249302<br>> C -0.178024 2.869644 4.811783<br>> C -1.970653 1.784118 -
1.626465<br>> C 1.718835 -1.784182 5.465735<br>> C -1.076366 2.730965 -1.002274<br>> C 0.922652 -2.730931 4.720591<br>> H -3.034351 0.974390 1.546848<br>> H 3.034139 -
0.974495 2.030850<br>> H -0.453100 -3.837750 -1.295430<br>> H -2.741164 2.108289 -2.294302<br>> H -1.157049 3.780486 -1.194740<br>> H 2.386399 -2.108246 6.236612<br>> H
0.975148 -3.780348 4.922675<br>> H 2.149852 0.242239 5.582656<br>> H -0.420223 -2.843134 3.156220<br>> H -2.413957 -0.242253 -1.680565<br>> H 0.475854 2.843171 0.354927
<br>
> H -0.793867 2.516745 5.612558<br>> O 0.077924 4.087591 4.711199<br>> }<br>><br>> basis<br>> Mn=ECP1<br>> O=6-31G<br>> N=6-31G<br>> C=6-31G<br>> H=6-31G<br>> end<br>>
<br>> uhf<br>> closed,88;occ,98;<br>> wf,186,1,10;<br>><br>><br>> Output file for 2002.6:<br>> 1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J.<br>> Werner<br>><br>><br>> NUMBER OF ELECTRONS: 98+ 88- SPACE
<br>> SYMMETRY=1 SPIN<br>> SYMMETRY=S=5<br>> CONVERGENCE THRESHOLDS: 1.00E-05 (Density)<br>> 1.00E-07 (Energy)<br>> MAX. NUMBER OF ITERATIONS: 60<br>> INTERPOLATION TYPE: DIIS<br>
> INTERPOLATION STEPS: 2 (START) 1<br>> (STEP)<br>> LEVEL SHIFTS: 0.00 (ALPHA) 0.00<br>> (BETA)<br>><br>> NUMBER OF CLOSED-SHELL ORBITALS: 88 ( 88 )<br>> NUMBER OF OPEN-SHELL ORBITALS: 10 ( 10 )
<br>><br>> Molecular orbital dump at record 2200.2<br>><br>> ITERATION DDIFF GRAD ENERGY<br>> 2-EL.EN.<br>> DIPOLE MOMENTS DIIS<br>> 1 0.000D+00
0.000D+00<br>> -1027.55391452 6808.234679<br>> 13.556484 25.027319 23.118711 0<br>> 2 0.255D+00 0.000D+00<br>> -1051.31177460 5788.867872 -<br>> 26.691889 -59.480978 -61.443175
0
<br>> 3 0.101D+01 0.000D+00<br>> -829.65051409 6763.822760<br>> 36.725165 37.501272 42.052009 0<br>> 4 0.120D+01 0.415D-01<br>> -760.17259741 5589.801621 -<br>> 42.198999
-73.455795 ********** 1<br>> 5 0.724D+00 0.409D-01<br>> -895.05703013 6085.087709<br>> 43.223889 23.768161 498.053078 2<br>> 6 0.378D+00 0.506D-01<br>> -1071.81332677
5953.755732 -<br>> 76.562148 34.505358 ********** 3<br>> 7 0.257D+00 0.445D-01<br>> -1226.31574153 5596.939369<br>> 71.581763 -56.896518 204.451363 4<br>> 8 0.220D+00 0.317D-01
<br>> -1240.73737285 5552.954835 -<br>> 90.008092 47.732844 ********** 5<br>> ...........<br>> 51 0.137D-03 0.484D-04<br>> -1308.28359332 5505.726549 -<br>> 1.535530 -2.341613 1.668078
9<br>> 52 0.925D-04 0.478D-04<br>> -1308.28384660 5505.725416 -<br>> 1.535802 -2.342052 1.667029 9<br>> 53 0.404D-04 0.477D-04<br>> -1308.28395845 5505.726295 -<br>
> 1.535942 -2.342062 1.666851 9<br>> 54 0.121D-03 0.480D-04<br>> -1308.28364751 5505.733741 -<br>> 1.534658 -2.343432 1.667383 9<br>> 55 0.175D-03 0.471D-04<br>> -
1308.28334498 5505.724764 -<br>> 1.535891 -2.346073 1.666874 9<br>> 56 0.178D-03 0.445D-04<br>> -1308.28330868 5505.734371 -<br>> 1.536562 -2.349447 1.663946 9<br>> 57
0.126D-03 0.424D-04<br>> -1308.28342666 5505.730588 -<br>> 1.540476 -2.353192 1.661649 9<br>> 58 0.673D-04 0.406D-04<br>> -1308.28355504 5505.730385 -<br>> 1.541790 -2.353838
1.660016 9<br>> 59 0.623D-04 0.400D-04<br>> -1308.28371277 5505.729475 -<br>> 1.544211 -2.355855 1.658588 9<br>> 60 0.874D-04 0.000D+00<br>> -1308.28394902 5505.731881
-<br>> 1.545403 -2.356804 1.657202 0<br>><br>> Final alpha occupancy: 98<br>> Final beta occupancy: 88<br>><br>> !UHF STATE 1.1 ENERGY -1308.28394902<br>> Nuclear energy
2266.58052892<br>> One-electron energy -6327.73041858<br>> Two-electron energy 2752.86594064<br>> Virial quotient -0.97596787<br>> !UHF STATE 1.1 DIPOLE MOMENTS: -
1.54540314<br>> -2.35680355<br>> 1.65720193<br>><br>><br>> Input file for 2006.1:<br>><br>> memory,250,m<br>> gprint,orbital,basis,civector<br>> geomtyp=xyz<br>> geometry={<br>> 40<br>> This is geometry input for C8H16Mn2N4O10
<br>> Mn 0.000000 0.000000 0.000000<br>> Mn 0.000000 0.000000 3.575252<br>> O 1.251478 0.000000 1.757964<br>> O -1.251441 0.000000 1.819554<br>> O 3.162576 1.011852
2.056833<br>> O -3.162479 -1.011987 1.520810<br>> ........<br>> H 0.975148 -3.780348 4.922675<br>> H 2.149852 0.242239 5.582656<br>> H -0.420223 -2.843134 3.156220<br>
> H -2.413957 -0.242253 -1.680565<br>> H 0.475854 2.843171 0.354927<br>> H -0.793867 2.516745 5.612558<br>> O 0.077924 4.087591 4.711199<br>> }<br>><br>> basis={<br>
> spd,Mn,ECP1;c;<br>> sp,O,6-31G;c;<br>> sp,N,6-31G;c;<br>> sp,C,6-31G;c;<br>> s,H,6-31G;c}<br>><br>> {uhf;closed,88;occ,98;wf,186,1,10;}<br>><br>> Output file of 2006.1:<br>><br>> 1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J.
<br>> Werner<br>><br>><br>> NUMBER OF ELECTRONS: 98+ 88- SPACE<br>> SYMMETRY=1 SPIN<br>> SYMMETRY=S=5<br>> CONVERGENCE THRESHOLDS: 1.00E-05 (Density)<br>> 4.44E-07 (Energy)<br>> MAX. NUMBER OF ITERATIONS: 60
<br>> INTERPOLATION TYPE: DIIS<br>> INTERPOLATION STEPS: 2 (START) 1<br>> (STEP)<br>> LEVEL SHIFTS: 0.00 (ALPHA) 0.00<br>> (BETA)<br>><br>> Number of closed-shell orbitals: 88 ( 88 )
<br>> Number of open-shell orbitals: 10 ( 10 )<br>><br>><br>><br>> Molecular orbital dump at record 2200.2<br>><br>> ITERATION DDIFF GRAD ENERGY<br>>
2-EL.EN
.<br>> DIPOLE MOMENTS DIIS<br>> 1 0.000D+00 0.000D+00<br>> -1489.95943744 6840.132570<br>> 6.169438 12.613401 124.985596 0<br>> 2 0.305D+00 0.000D+00<br>> -1540.02421003
6145.762551 -<br>> 19.498231 -15.326564 126.514331 0<br>> 3 0.289D+00 0.000D+00<br>> -1421.01916201 6714.011526<br>> 25.966964 18.086367 98.568802 0<br>> 4 0.523D+00
0.437D-01<br>> -1200.40750349 6038.595448 -<br>> 33.523698 3.412988 192.856781 1<br>> ?TOTAL ENERGY UNREASONABLE, ETOT =<br>> -0.12004D+04, ENEST = -<br>> 0.33662D+04<br>><br>> Thanks a lot.
<br>> mingwei<br>><br><br><br><br><br>____________________________________________________________________________________<br>Bored stiff? Loosen up...<br>Download and play hundreds of games for free on Yahoo! Games.
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