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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