Geometry Failure Due To Singlet Spin in Multi

[Naiya Yokochi]

I am running a very simple test using rs2-f12/cc-pVDZ-f12.

When I set the wavefunction to 24,2,2, (2 irreps, triplet) the test works fine. 

However, I want to consider this molecule at a singlet state, 24,2,0, in Multi. When I try to consider it at this state, I receive the following error, alongside receiving a very broken geometry:

 ? Geometry inconsistency ?
 R=  -2.9888650996017917E-002   2.9888650996017809E-002


 ? Error
 ? Possible programming error in geometry update
 ? The problem occurs in zmatrix.f:zmat_gradz

 GLOBAL ERROR fehler on processor   0

The only thing I change between attempts is going from 24,2,2 to 24,2,0.

My actual input to Molpro:

memory,200,m
geometry={angstrom
 o
 x    1 xxo2
 c    2 cxx3        1 cxxo3
 c    2 cxx4        3 cxxc4         1 dih
 h    3 hc1         2 hcxx1         4 dih1
 h    3 hc1         2 hcxx1         4 -dih1
 h    4 hc2         2 hcxx2         3 dih2
 h    4 hc2         2 hcxx2         3 -dih2
}

xxo2   =     2.400000
cxx3   =     0.667000
cxxo3  =     90.000
cxx4   =     0.667000
cxxc4  =     179.000
dih    =     180.000
hc1    =     1.089000
hcxx1  =     121.500
dih1   =     91.000
hc2    =     1.089000
hcxx2  =     121.500
dih2   =     91.000

basis=cc-pVTZ
{rhf;wf,24,2,2}
{multi;closed,8,2;occ,10,3;wf,24,2,2;state,2}
rs2,shift=0.2
optg;inactive,cxxc4,xxo2
put molden irreps_24.zmat

Any help on being able to consider the singlet state would be greatly appreciated. 

Thank you for your time,

Naiya Yokochi

[peterso...@gmail.com]

Dear Naiya,

 

Please check the associated log file. Presumably the rs2 calculation converges ok but something must go wrong in the geometry optimization step.

 

Regards,  -Kirk

--
You received this message because you are subscribed to the Google Groups "molpro-user" group.
To unsubscribe from this group and stop receiving emails from it, send an email to molpro-user...@googlegroups.com.
To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/15f5bc94-f7c7-4b78-9b4d-89c4e3339c41n%40googlegroups.com.