[molpro-user] Some errors when using ecp basis sets for iodine atom.

[Wang Bingwu]

Dear molpro users,

I am doing some calculations about iodine compounds. The basis set ECP1 is Ok 
for iodine atom, but the RHF procedure has wrong using ECP46MWB_VTZ and 
ECP28MDF_VDZ basis sets in molpro package for iodine atom , the input and 
output file are listed at the end of the mail. Is it a bug or the input is 
wrong? 

Appreciated for any help.
Thank you.

WangBw

----
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Chemistry Department, Peking University
Bejing, China
TEL: 86-10-62765703

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INPUT:
***,title the test of molpro by HF
gprint,orbital,basis,civector
geomtyp=xyz
geometry={
 angstrom;
 2;
 ccsdt cli
 I,0.0,0.0,-0.572311198
 Cl,0.0,0.0,1.7842643231
}
basis
Cl=cc-pvdz
spd,I,ECP28MDF_VDZ
C;
end
rhf;
multi
optg
---
----------------------------------------------------------
OUTPUT:
1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner

 
 NUMBER OF ELECTRONS:      35+   35-
 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)

 
 

 
 Unimplemented atom: I        No density guess
 
 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-
EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00     -2047.26394112   2229.496607   
0.000000   0.000000 -54.947148    0
    2      0.000D+00      0.196D+00     -2076.49769325   2129.461084   
0.000000   0.000000 -22.381164    0
    3      0.217D+01      0.117D+00     -2081.37775615   2066.324510   
0.000000   0.000000 -27.898911    1
    4      0.955D+00      0.647D-01     -2081.72639506   2045.588617   
0.000000   0.000000 -28.389584    2
    5      0.261D+00      0.928D-02     -2081.73216615   2047.713547   
0.000000   0.000000 -28.315668    3
 ?TOTAL ENERGY UNREASONABLE, ETOT =        -0.20817D+04, ENEST =          -
0.56076D+04
              
 ERROR EXIT                             
 CURRENT STACK:      MAIN