[molpro-user] {SPAM}? Curium

[Grant Hill]

Hi Christophe,

I'm not sure why your input doesn't work (although I'm not sure there  
are g functions defined for ECP60MHF), but I managed to get some  
success by changing the basis block to:

basis={
default,ECP60MHF,O=avtz,H=avtz
ecp,Cm,ECP60MHF
}

I also had to make changes to the geometry as molpro defaults to z-mat  
input, you may need a geomtyp=xyz directive.

HTH,

Grant


On 4 Dec 2008, at 04:39, GOURLAOUEN Christophe wrote:

> Dear colleagues,
>
> I am using 2008.1 version on molpro. I am working on curium  
> complexes but molpro immediately stop right after having checked the  
> input file. Here are the input and the output files. Does anyone  
> know how to fix this problem?
>
> Thank you for your help!
>
> ***,eau
>  memory,120,m;
>  gprint,basis,orbitals
>  geometry={
>    Cm         0.000000000    0.000000000   -0.324627662
>    O          0.000000000    0.000000000    4.040232936
>    H1         0.000000000    1.650812548    5.300257472
>    H2         0.000000000   -1.650812548    5.300257472
>  }
>
>  basis={
>  ECP,Cm,ECP60MHF;
>  SPDFG,Cm,ECP60MHF;C;
>  spdf,o,avtz;
>  spd,h,avtz
>  }
>
>  {rhf
>  maxit,100
>  }
>
>  pop
>
>  ---
>
>  Variables initialized (599), CPU time= 0.00 sec
>  Commands  initialized (355), CPU time= 0.01 sec, 460 directives.
>  Default parameters read. Elapsed time= 0.04 sec
>  Checking input...
>  Passed
> 1
>
>
>                                          ***  PROGRAM SYSTEM MOLPRO   
> ***
>                          Copyright, University College Cardiff  
> Consultants Limited, 2004
>
>                                     Version 2008.1 linked 05 Sep  
> 2008 17:30:47
>
>
>   
> **********************************************************************************************************************************
>  LABEL *   eau
>  Linux-2.6.9-67.0.22.ELsmp/drec-ha-000386.extra.cea.fr(x86_64) 64  
> bit mpp version        DATE:   3-Dec-08         TIME: 15:31:07
>   
> **********************************************************************************************************************************
>
>  Patch level:      5
>   
> **********************************************************************************************************************************
>
>
>  Variable memory set to  120000000 words,  buffer space   230000 words
>
>  SETTING BASIS          =    USERDEF
>
>
>  Recomputing integrals since basis changed
>
>
>  Using spherical harmonics
>
>  ? Error
>  ? Non-integer zrow number: CM
>  ? The problem occurs in basis input (kerni)
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