[molpro-user] the error of caspt2 in molpro

qyf_jh qyf_jh at 126.com
Mon Dec 15 02:02:34 GMT 2008


 I am a new molpro user, and I am a bit of confused with CASPT2 and MRCI calculate in molpro.
    This is my input file:
    ***,mabn
    memory,200,M
    file,1,1.wfu,new
    gdirect
    geomtyp=xyz
    geometry={
    15
    molecule 
    ..
    }
    basis=6-31g*

    gprint,civector
    {hf,
    occ,31;
    wf,62,1,0}

    {multi,
    maxiter,300;          
    occ,35;           
    closed,26;           
    wf,62,1,0;           
    state,5}

    {RS2C,G1,shift=0.3;
    state,5,1}           

     but it always have a error, with the output file, the error messages are:
    
     Negative denominators were detected.
     Inspect the output and use a level shift to remove them.
     In alternative, if negative denominators only
     appeared in spaces S0 and/or I0, the hybrid
     functional CIPT2 (MRCI+CASPT2) can be used.
    or:
     Coulomb and exchange operators available. No transformation done.
     Number of p-space configurations:  17
     insufficient memory available - require             1658917260  have 
                  73132593
     the request was for real words. This error I know maybe is my memory is not enough, so I increase to 10GB, but the error still exist.
     
    Please give a hand!
    Thank YOU for your attention!
    YunFeng, from XiaMen.
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