[molpro-user] UHF Error from Molpro 2006.1.

Wang Mingwei mingwei6114 at gmail.com
Fri Jan 26 17:07:14 GMT 2007


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20070127/95ccbeb4/attachment.html>


More information about the Molpro-user mailing list