[molpro-user] Illegal ECP center

[Jing At Penn]

Dear Andy, 
       I am still trying to tackle the quadruple polarizability does not give value problem. You said before because it is a bug. The key problem for quadruple polarizability with MP2 method is that the CPHF doesn't converge for perturbation calculation. To me, I find out the quadruple polarizability works for some cases but not for others. I would rather think it is a basis set problem (close shell has been defined). The reason I would like to put the basis set by hand is to understand how the basis set works in molpro so that I could modify it by myself. 
        Can you comment on fixing the CPHF convergence error? I think in this way I may figure out how to circumvent the quadruple polarizability calculations problem by using the current version. 

Thanks, 
Jing

> On Oct 31, 2014, at 6:59 AM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:
> 
> 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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