[molpro-user] MS-MR-CASPT2

[Peterson, Kirk]

Dear Basir,

when you set charge=42, you only have 1 electron left in your system.  I think instead you want to set the charge to 1.

regards,

-Kirk

On Aug 11, 2017, at 1:56 AM, KhanBasir Ahamed (자연과학부) <bakhan at unist.ac.kr<mailto:bakhan at unist.ac.kr>> wrote:


Dear Molpro-users,

I would like to calculate the MS-MR-CASPT2 of a ion-molecule complex.

Let say, my system comprises with benzene and proton (C6H6,p) like as:


basis=aug-cc-pVTZ
ANGSTROM

geometry={
13

 H          0.0000000000        0.0000000000        1.4803096469
 C         -1.4367519484        0.0000000000       -0.0196903531
 C          1.4367519484        0.0000000000       -0.0196903531
 C         -0.7268297093       -1.1913843737       -0.0196903531
 C         -0.7268297093        1.1913843737       -0.0196903531
 C          0.7268297093       -1.1913843737       -0.0196903531
 C          0.7268297093        1.1913843737       -0.0196903531
 H         -2.5169814416        0.0000000000       -0.0097082385
 H          2.5169814416        0.0000000000       -0.0097082385
 H         -1.2431384613       -2.1425693211       -0.0132665815
 H         -1.2431384613        2.1425693211       -0.0132665815
 H          1.2431384613       -2.1425693211       -0.0132665815
 H          1.2431384613        2.1425693211       -0.0132665815

}
set,charge=42
 hf

 {multi
 closed,7,5,3,1
 occ,8,6,5,3
 wf,42,3,2;state,3
! wf,42,2,2;state,2
! wf,42,3,2;state,3
 canonical,ci}

 {rs2,mix=3
  state,3}



dsyevd failed, info=         2

 dsyevd can be disabled globally using gparam,dsyevd=0.
 If this happens in HF/KS, you can also set the HF option dsyevd=0, which only affects the diagonalization in the HF/KS program.
 The global default value can be changed in common.F

 ? Error
 ? dsyevd failure
 ? The problem occurs in diag2



I will be glad if anyone help me for this problem.

Regards,

Basir

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