Fwd: [molpro-user] UHF Error from Molpro 2006.1.
Wang Mingwei
mingwei6114 at gmail.com
Wed Feb 7 02:56:51 GMT 2007
---------- Forwarded message ----------
From: Wang Mingwei <mingwei6114 at gmail.com>
Date: 07-Feb-2007 10:56
Subject: Re: [molpro-user] UHF Error from Molpro 2006.1.
To: Brian Prascher <bprascher at yahoo.com>
Brian Prascher,
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?
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:
{rhf;closed,93;occ,93;wf,186,1,0;}
{multi;frozen,86;closed,88;occ,98;wf,186,1,0;}
{multi;frozen,86;closed,88;occ,98;wf,186,1,2;}
{multi;frozen,86;closed,88;occ,98;wf,186,1,2;wf,186,1,0;}
{mrci;core,86;closed,88;occ,98;wf,186,1,0;
pspace,0.2;
option,nstati=3,maxit=100,maxiti=800;}
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?
Thanks a lot.
best regards,
mingwei
On 27/01/07, Brian Prascher <bprascher at yahoo.com> wrote:
> Mingwei,
>
> You might check your basis input in 2006.1 to make
> sure that the two different input types between 2002
> and 2006 are exactly the same (easily verified since
> you have 'gprint,basis' already). You might also try
> changing the start guess in 2006 (the default is
> 'start,atden'), but try 'start,h0' just in case since
> the first few iterations in 2006 are drastically
> different from 2002.
>
> Hope that helps,
> ~brian prascher
>
>
> --- Wang Mingwei <mingwei6114 at gmail.com> wrote:
>
> > Hello everyone,
> >
> > I calculated the energy of one molecule of 40
> > atoms using UHF. Firstly, I
> > used the version of 2002.6 of MOLPRO. It's no
> > problem. But when I perform
> > the same calcultaion using the version of
> > 2006.1. Following error
> > occured. Is it a bug?
> >
> > Input file of Molpro 2002.6:
> >
> > ***C8H16Mn2N4O10
> > memory,250,m
> > gprint,orbital,basis
> > geomtyp=xyz
> > geometry={
> > 40
> > This is geometry input for C8H16Mn2N4O10
> > Mn 0.000000 0.000000 0.000000
> > Mn 0.000000 0.000000 3.575252
> > O 1.251478 0.000000 1.757964
> > O -1.251441 0.000000 1.819554
> > O 3.162576 1.011852 2.056833
> > O -3.162479 -1.011987 1.520810
> > O -0.344552 -2.050500 -0.343898
> > O 0.292104 2.050530 3.964637
> > O 0.867976 -2.545929 -2.086456
> > O 1.524930 -0.102322 -1.524660
> > O -1.726529 0.102361 4.867031
> > H 1.432976 -0.877133 -1.862956
> > H -1.683687 0.877078 5.214954
> > H 1.690751 0.480798 -2.119240
> > H - 1.975367 -0.480755 5.431926
> > N -0.131201 2.240930 -0.163742
> > N 0.106612 -2.240998 3.755937
> > N -1.800144 0.468244 -1.336609
> > N 1.591303 -0.468337 5.154611
> > C 2.529355 -0.034117 1.955574
> > C -2.529434 0.033974 1.621950
> > C 0.000045 -2.869634 -1.249302
> > C -0.178024 2.869644 4.811783
> > C -1.970653 1.784118 - 1.626465
> > C 1.718835 -1.784182 5.465735
> > C -1.076366 2.730965 -1.002274
> > C 0.922652 -2.730931 4.720591
> > H -3.034351 0.974390 1.546848
> > H 3.034139 - 0.974495 2.030850
> > H -0.453100 -3.837750 -1.295430
> > H -2.741164 2.108289 -2.294302
> > H -1.157049 3.780486 -1.194740
> > H 2.386399 -2.108246 6.236612
> > H 0.975148 -3.780348 4.922675
> > H 2.149852 0.242239 5.582656
> > H -0.420223 -2.843134 3.156220
> > H -2.413957 -0.242253 -1.680565
> > H 0.475854 2.843171 0.354927
> > H -0.793867 2.516745 5.612558
> > O 0.077924 4.087591 4.711199
> > }
> >
> > basis
> > Mn=ECP1
> > O=6-31G
> > N=6-31G
> > C=6-31G
> > H=6-31G
> > end
> >
> > uhf
> > closed,88;occ,98;
> > wf,186,1,10;
> >
> >
> > Output file for 2002.6:
> > 1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J.
> > Werner
> >
> >
> > NUMBER OF ELECTRONS: 98+ 88- SPACE
> > SYMMETRY=1 SPIN
> > SYMMETRY=S=5
> > CONVERGENCE THRESHOLDS: 1.00E-05 (Density)
> > 1.00E-07 (Energy)
> > MAX. NUMBER OF ITERATIONS: 60
> > INTERPOLATION TYPE: DIIS
> > INTERPOLATION STEPS: 2 (START) 1
> > (STEP)
> > LEVEL SHIFTS: 0.00 (ALPHA) 0.00
> > (BETA)
> >
> > NUMBER OF CLOSED-SHELL ORBITALS: 88 ( 88 )
> > NUMBER OF OPEN-SHELL ORBITALS: 10 ( 10 )
> >
> > Molecular orbital dump at record 2200.2
> >
> > ITERATION DDIFF GRAD ENERGY
> > 2-EL.EN.
> > DIPOLE MOMENTS DIIS
> > 1 0.000D+00 0.000D+00
> > -1027.55391452 6808.234679
> > 13.556484 25.027319 23.118711 0
> > 2 0.255D+00 0.000D+00
> > -1051.31177460 5788.867872 -
> > 26.691889 -59.480978 -61.443175 0
> > 3 0.101D+01 0.000D+00
> > -829.65051409 6763.822760
> > 36.725165 37.501272 42.052009 0
> > 4 0.120D+01 0.415D-01
> > -760.17259741 5589.801621 -
> > 42.198999 -73.455795 ********** 1
> > 5 0.724D+00 0.409D-01
> > -895.05703013 6085.087709
> > 43.223889 23.768161 498.053078 2
> > 6 0.378D+00 0.506D-01
> > -1071.81332677 5953.755732 -
> > 76.562148 34.505358 ********** 3
> > 7 0.257D+00 0.445D-01
> > -1226.31574153 5596.939369
> > 71.581763 -56.896518 204.451363 4
> > 8 0.220D+00 0.317D-01
> > -1240.73737285 5552.954835 -
> > 90.008092 47.732844 ********** 5
> > ...........
> > 51 0.137D-03 0.484D-04
> > -1308.28359332 5505.726549 -
> > 1.535530 -2.341613 1.668078 9
> > 52 0.925D-04 0.478D-04
> > -1308.28384660 5505.725416 -
> > 1.535802 -2.342052 1.667029 9
> > 53 0.404D-04 0.477D-04
> > -1308.28395845 5505.726295 -
> > 1.535942 -2.342062 1.666851 9
> > 54 0.121D-03 0.480D-04
> > -1308.28364751 5505.733741 -
> > 1.534658 -2.343432 1.667383 9
> > 55 0.175D-03 0.471D-04
> > - 1308.28334498 5505.724764 -
> > 1.535891 -2.346073 1.666874 9
> > 56 0.178D-03 0.445D-04
> > -1308.28330868 5505.734371 -
> > 1.536562 -2.349447 1.663946 9
> > 57 0.126D-03 0.424D-04
> > -1308.28342666 5505.730588 -
> > 1.540476 -2.353192 1.661649 9
> > 58 0.673D-04 0.406D-04
> > -1308.28355504 5505.730385 -
> > 1.541790 -2.353838 1.660016 9
> > 59 0.623D-04 0.400D-04
> > -1308.28371277 5505.729475 -
> > 1.544211 -2.355855 1.658588 9
> > 60 0.874D-04 0.000D+00
> > -1308.28394902 5505.731881 -
> > 1.545403 -2.356804 1.657202 0
> >
> > Final alpha occupancy: 98
> > Final beta occupancy: 88
> >
> > !UHF STATE 1.1 ENERGY -1308.28394902
> > Nuclear energy 2266.58052892
> > One-electron energy -6327.73041858
> > Two-electron energy 2752.86594064
> > Virial quotient -0.97596787
> > !UHF STATE 1.1 DIPOLE MOMENTS: - 1.54540314
> > -2.35680355
> > 1.65720193
> >
> >
> > Input file for 2006.1:
> >
> > memory,250,m
> > gprint,orbital,basis,civector
> > geomtyp=xyz
> > geometry={
> > 40
> > This is geometry input for C8H16Mn2N4O10
> > Mn 0.000000 0.000000 0.000000
> > Mn 0.000000 0.000000 3.575252
> > O 1.251478 0.000000 1.757964
> > O -1.251441 0.000000 1.819554
> > O 3.162576 1.011852 2.056833
> > O -3.162479 -1.011987 1.520810
> > ........
> > H 0.975148 -3.780348 4.922675
> > H 2.149852 0.242239 5.582656
> > H -0.420223 -2.843134 3.156220
> > H -2.413957 -0.242253 -1.680565
> > H 0.475854 2.843171 0.354927
> > H -0.793867 2.516745 5.612558
> > O 0.077924 4.087591 4.711199
> > }
> >
> > basis={
> > spd,Mn,ECP1;c;
> > sp,O,6-31G;c;
> > sp,N,6-31G;c;
> > sp,C,6-31G;c;
> > s,H,6-31G;c}
> >
> > {uhf;closed,88;occ,98;wf,186,1,10;}
> >
> > Output file of 2006.1:
> >
> > 1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J.
> > Werner
> >
> >
> > NUMBER OF ELECTRONS: 98+ 88- SPACE
> > SYMMETRY=1 SPIN
> > SYMMETRY=S=5
> > CONVERGENCE THRESHOLDS: 1.00E-05 (Density)
> > 4.44E-07 (Energy)
> > MAX. NUMBER OF ITERATIONS: 60
> > INTERPOLATION TYPE: DIIS
> > INTERPOLATION STEPS: 2 (START) 1
> > (STEP)
> > LEVEL SHIFTS: 0.00 (ALPHA) 0.00
> > (BETA)
> >
> > Number of closed-shell orbitals: 88 ( 88 )
> > Number of open-shell orbitals: 10 ( 10 )
> >
> >
> >
> > Molecular orbital dump at record 2200.2
> >
> > ITERATION DDIFF GRAD ENERGY
> > 2-EL.EN .
> > DIPOLE MOMENTS DIIS
> > 1 0.000D+00 0.000D+00
> > -1489.95943744 6840.132570
> > 6.169438 12.613401 124.985596 0
> > 2 0.305D+00 0.000D+00
> > -1540.02421003 6145.762551 -
> > 19.498231 -15.326564 126.514331 0
> > 3 0.289D+00 0.000D+00
> > -1421.01916201 6714.011526
> > 25.966964 18.086367 98.568802 0
> > 4 0.523D+00 0.437D-01
> > -1200.40750349 6038.595448 -
> > 33.523698 3.412988 192.856781 1
> > ?TOTAL ENERGY UNREASONABLE, ETOT =
> > -0.12004D+04, ENEST = -
> > 0.33662D+04
> >
> > Thanks a lot.
> > mingwei
> >
>
>
>
>
>
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