[molpro-user] Illegal ECP center

[Andy May]

Jing,

The basis input seems to be in libmol ('MolproInt' from EMSL) format, 
when it should be in 'Molpro' format.

Best wishes,

Andy

On 31/10/14 07:51, Jing Yang wrote:
> Hi,
>       I have some trouble with adding basis set with ECP. The following input is for Ag+ ion. It keeps telling “Illegal ECP ceter 47”. What does that mean?
> Thanks,
> Jing
>
> **,water cartesian coordinates (XYZ format)
>   memory,100,m
>   basis
>   ECP, 47, 28, 3 ;
>   5;                                                                              !  f potential
>   0,568.7006237,-0.0587930;
>   1,162.3579066,-20.1145146;
>   2,51.1025755,-104.2733114;
>   2,16.9205822,-40.4539787;
>   2,6.1669596,-3.4420009;
>   5;                                                                              !  s-f potential
>   0,76.0974658,2.9861527;
>   1,15.3327359,35.1576460;
>   2,18.7715345,450.1809906;
>   2,13.3663294,-866.0248308;
>   2,9.8236948,523.1110176;
>   5;                                                                              !  p-f potential
>   0,56.3318043,4.9640671;
>   1,69.0609098,21.5028219;
>   2,19.2717998,546.0275453;
>   2,12.5770654,-600.3822556;
>   2,8.7956670,348.2949289;
>   5;                                                                              !  d-f potential
>   0,53.4641078,3.0467486;
>   1,40.1975457,23.3656705;
>   2,11.9086073,777.2540117;
>   2,9.7528183,-1238.8602423;
>   2,8.1788997,608.0677121;
>
>   AG  S  Hay-Wadt MB (n+1) ECP :    5    3    1.3    1.4    5.5
>
>         2.9500000              2.1490000              0.6684000              0.0997000              0.0347000
>        -1.7910564              2.0244570              0.6072839              1.0141125             -1.2413971
>        -1.2413971              1.1128375              1.0000000
>   AG  P  Hay-Wadt MB (n+1) ECP :    6    3    1.3    4.5    6.6
>
>         6.5530000              1.5650000              0.5748000              0.9085000              0.0833000
>         0.0252000             -0.1079117              0.7403645              0.3721008             -0.0418371
>         1.0087586              1.0000000
>   AG  D  Hay-Wadt MB (n+1) ECP :    4    2    1.3    4.4
>
>         3.3910000              1.5990000              0.6282000              0.2108000              0.1396938
>         0.4744421              0.5156311              1.0000000
>   end
>   cartesian
>   geomtyp=XYZ
>   geometry={
>   1
>              METAL CARTESIAN COORDINATES
>   Ag   0.00000000   0.00000000   0.00000000
>   }
>   set,charge=1.0
>   hf
>   {mp2
>   core,0
>   polari,dm,sm,mltp3}
>
>   Variables initialized (661), CPU time= 0.00 sec
>   Commands  initialized (458), CPU time= 0.01 sec, 486 directives.
>   Default parameters read. Elapsed time= 1.57 sec
>
>   Checking input...
>   Passed
> 1
>
>
>                                           ***  PROGRAM SYSTEM MOLPRO  ***
>                           Copyright, University College Cardiff Consultants Limited, 2008
>
>                                      Version 2010.1 linked May  7 2014 08:43:28
>
>
>   **********************************************************************************************************************************
>   LABEL *   water cartesian coordinates (XYZ format)
>   Linux-3.0.93-0.8.2_1.0502.8048-cray_ari_c/nid06082(x86_64) 64 bit mpp version           DATE: 31-Oct-14          TIME: 00:41:54
>   **********************************************************************************************************************************
>
>   SHA1:             2458f1e66e4952b685fd9c97d9367cff62d511a6
>   **********************************************************************************************************************************
>
>   Variable memory set to  100000000 words,  buffer space   230000 words
>
>   SETTING BASIS          =    USERDEF
>   SETTING GEOMTYP        =    XYZ
>   SETTING CHARGE         =         1.00000000
>
>
>   Recomputing integrals since basis changed
>
>
>   Using cartesian basis functions
>
>    Illegal ECP centre:  47
>
>   GLOBAL ERROR fehler on processor   0
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