[molpro-user] Illegal ECP center

[Grant Hill]

Try replacing the 47 in 

ECP, 47, 28, 3 ;

with Ag.


Grant


On 31 Oct 2014, at 07:51, Jing Yang <yang15 at sas.upenn.edu> 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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