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

[Kirk Peterson]

Dear WangBw,

when you specify the basis for I as "spd,I,ecp28mdf_vdz" you should 
instead use:

ecp,I,ecp28mdf
spd,I,ecp28mdf_vdz;c;

note the ";c;" which extracts the default contraction patterns, 
otherwise you will running
the basis set uncontracted.

regards,

Kirk Peterson

On Jan 10, 2005, at 7:57 AM, Wang Bingwu wrote:

> 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
>
> ----
> S243, Chemistry Building
> Chemistry Department, Peking University
> Bejing, China
> TEL: 86-10-62765703
>
> ----------------------------------------------------
> 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
>
>