total energy unreasonable error

[Elena Jakubikova]

Hi all,

I would like to calculate uccsd energy of triplet state of hydorgen dimer
using a custom-made basis set (the input file is attached below).
However, calculation ends at the Hartree-Fock level with following error:

1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner


NUMBER OF ELECTRONS:       2+    0-    SPACE SYMMETRY=1    SPIN
SYMMETRY=Triplet
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:                 -0.30 (CLOSED)  0.00 (OPEN)




Molecular orbital dump at record        2100.2

ITERATION    DDIFF          GRAD             ENERGY      2-EL.EN.
DIPOLE MOMENTS          DIIS
    1      0.000D+00      0.000D+00        -0.99819465    0.260429
0.000000   0.000000   0.000000     0
    2      0.000D+00      0.154D-02        -0.99921116    0.257836
0.000000   0.000000   0.000000     0
    3      0.110D-02      0.249D-03        -0.99951784    0.256379
0.000000   0.000000   0.000000     1
    4      0.648D-03      0.150D-03        -0.99959919    0.255564
0.000000   0.000000   0.000000     1
    5      0.377D-03      0.620D-04        -0.99961598    0.255001
0.000000   0.000000   0.000000     2
 ?TOTAL ENERGY UNREASONABLE, ETOT =        -0.99962D+00, ENEST =
-0.34000D+00

 ERROR EXIT


What I find really confusing about this is that the calculated HF energy
(-0.99961598h) seems to be quite reasonable to me as opposed to the
energy Molpro estimated (-0.34h). Is there any way to control how Molpro
estimates the energy or any way to force the calculation to proceed
despite the error message? I would appreciate any comments.

Elena Jakubikova

input file:

***,3H2

basis
H=6-311G**
S,Eu,0.15,0.31
S,Cf,0.14
S,Fr,2.5
end

nogprint,angles,distance

r=0.1,p=4.15-r,q=4.15+r;
u=0.71,v=4.15-u,z=4.15+u;
k=0.79,l=k/sqrt(3);
m=4.15-l,n=4.15+l

geomtyp=xyz
geometry={
nosym
42
H dimer - 3 levels of tessellation
H1   0.0000000000   0.0000000000   0.0000000000
H2   0.0000000000   0.0000000000   4.15
Fr   r              0.0000000000   0.0000000000
Fr   0.0000000000   r              0.0000000000
Fr  -r              0.0000000000   0.0000000000
Fr   0.0000000000  -r              0.0000000000
Fr   0.0000000000   0.0000000000  -r
Fr   0.0000000000   0.0000000000   r
Fr   r              0.0000000000   4.1500000000
Fr   0.0000000000   r              4.1500000000
Fr  -r              0.0000000000   4.1500000000
Fr   0.0000000000  -r              4.1500000000
Fr   0.0000000000   0.0000000000   p
Fr   0.0000000000   0.0000000000   q
Eu   u              0.0000000000   0.0000000000
Eu   0.0000000000   u              0.0000000000
Eu  -u              0.0000000000   0.0000000000
Eu   0.0000000000  -u              0.0000000000
Eu   0.0000000000   0.0000000000  -u
Eu   0.0000000000   0.0000000000   u
Eu   u              0.0000000000   4.1500000000
Eu   0.0000000000   u              4.1500000000
Eu  -u              0.0000000000   4.1500000000
Eu   0.0000000000  -u              4.1500000000
Eu   0.0000000000   0.0000000000   v
Eu   0.0000000000   0.0000000000   z
Cf   l              l              l
Cf   l              l             -l
Cf   l             -l              l
Cf  -l              l              l
Cf   l             -l             -l
Cf  -l              l             -l
Cf  -l             -l              l
Cf  -l             -l             -l
Cf   l              l              m
Cf   l              l              n
Cf   l             -l              m
Cf  -l              l              m
Cf   l             -l              n
Cf  -l              l              n
Cf  -l             -l              m
Cf  -l             -l              n
}

dummy,Eu,Cf,Fr
hf
wf,2,1,2
uccsd