[molpro-user] F12 core/valence correction problem

[Kirk Peterson]

John,

this looks to me more like a hard drive issue rather than a F12 problem.  Your input looks just fine to me.

best,

-Kirk

On May 18, 2012, at 3:00 AM, Simmie, John wrote:

> In trying out an F12 core/valence correction calculation to atomisation
> energies at the CVTZ level for the first time
> I've encountered the following error during the CCSD(T) program
> 
> - - - - - - -
> 
>  CCSD correlation energy              -1.393661897713
>  MP2-F12 correction (uncoupled)       -0.112235442734
>  C*T doubles correction               -0.004911738587
>  U*T singles correction                0.000000000000
>  f12b correction                       0.015798932350
>  Total F12 correction                 -0.101348248971
> 
> Read error in iow_direct_read; fd=10, l=32768, p=95975236; read returns
> -1
> 2:2:fehler:: 4
> (rank:2 hostname:stoney66 pid:31644):ARMCI DASSERT fail.
> src/common/armci.c:ARMCI_Error():208 cond:0 Adding F12 terms to K(Cij),
> methodcc=6,  factor=1.0
> 
> 
> 
> Is my input file seriously at fault?
> 
> ***, C5H6O 2-methylfuran
> memory,450.0,m;
> 
> basis=cvtz-f12
> 
> !   C7
> !    \
> !     C3 -- C5
> !    /      |
> !   O2--X1  |
> !    \      |
> !     C4 -- C6
> !
> geometry={dum;
>          o2,dum,1.0;
>          c3,o2,rc3o,dum,xoc3;
>          c4,o2,rc4o,dum,xoc4,c3,180.0;
>          c5,c3,rc3c5,o2,oc3c5,dum,0.0;
>          c6,c4,rc4c6,o2,oc4c6,dum,0.0;
>          c7,c3,rc3c7,o2,oc3c7,dum,180.0;
>          h8,c4,rc4h8,o2,oc4h8,dum,180.0;
>          h9,c5,rc5h9,c3,c3c5h9,dum,180.0;
>          h10,c6,rc6h10,c4,c4c6h10,dum,180.0;
>          h11,c7,rc7h11,c3,c3c7h11,o2,dihe;
>          h12,c7,rc7h11,c3,c3c7h11,o2,-dihe;
>          h13,c7,rc7h13,c3,c3c7h13,o2,180.0}
> 
> rc3o=1.36658844      ang
> xoc3=54.18584466     deg
> rc4o=1.36494428      ang
> xoc4=52.85083433     deg
> rc3c5=1.36059527     ang
> oc3c5=109.98490040   deg
> rc4c6=1.35692832     ang
> oc4c6=110.61271397   deg
> rc3c7=1.48655560     ang
> oc3c7=116.45104531   deg
> rc4h8=1.07576363     ang
> oc4h8=115.88728673   deg
> rc5h9=1.07743170     ang
> c3c5h9=125.91083270  deg
> rc6h10=1.07702941    ang
> c4c6h10=126.35049570 deg
> rc7h11=1.09131999    ang
> c3c7h11=111.00298343 deg
> dihe=60.07129155     deg
> rc7h13=1.08890722    ang
> c3c7h13=109.53298239 deg
> 
> {hf;
> wf,44,1,0;} ! # electrons, irrep # and multiplicity-1
> 
> {ccsd(t)-f12b,df_basis=awcvtz/mp2fit,gem_beta=1.4;
> core;}
> 
> optg;  ! perform geometry optimization
> ---
> 
> Thanks in advance
> 
> Emeritus Professor John Simmie::Combustion Chemistry Centre::NUI Galway,
> Ireland
> 
> 
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