[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
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