[molpro-user] SOAOTRA error in UCCSD-F12

[Gregory Magoon]

OK great...thanks very much for tracking that down.

Greg

Quoting Gerald Knizia <knizia at theochem.uni-stuttgart.de>:

> Gregory Magoon wrote:
>> I ran with: -n 2 -m 1250 M.
>> Below is the input file...thanks:  [..]
>
> Your geometry minimally breaks Cs symmetry, and it seems like different
> parts of the program do not handle these symmetrization thresholds 
> 100% consistently.
>
> Your input works if you replace the geometry with
>
> bohr
> geometry={
>    C       0.000000409   -0.000000001    2.447938006
>    C       0.000000409   -0.000000001   -2.447938006
>    C       2.735035908   -0.010444413    1.469006954
>    C       2.735035908   -0.010444413   -1.469006954
>    C      -1.376563408   -2.363388608    1.469006954
>    C      -1.376563408   -2.363388608   -1.469006954
>    C      -1.358473152    2.373833024    1.469006954
>    C      -1.358473152    2.373833024   -1.469006954
>    H       0.000000409    0.000000003    4.511556736
>    H       0.000000409   -0.000000003   -4.511556736
>    H       3.725485528   -1.667456202    2.197963140
>    H       3.725485528   -1.667456202   -2.197963140
>    H       3.738111878    1.638954604    2.197963140
>    H       3.738111878    1.638954604   -2.197963140
>    H      -3.306802528   -2.392636891    2.197963140
>    H      -3.306802528   -2.392636891   -2.197963140
>    H      -0.449678042   -4.056777040    2.197963140
>    H      -0.449678042   -4.056777040   -2.197963140
>    H      -0.418681760    4.060093087    2.197963140
>    H      -0.418681760    4.060093087   -2.197963140
>    H      -3.288432595    2.417822433    2.197963140
>    H      -3.288432595    2.417822433   -2.197963140
> }
>
> instead of the z-matrix. That is the (symmetrized) geometry Molpro outputs at
> the beginning of the output. If you want to run the (non-symmetric) original
> z-matrix geometry, you can do so by putting gthresh,symtol=1e-9 at the
> start of the output, which will suppress symmetrization in this case and do
> the calculation without symmetry (it will take much longer then of course).
> -- 
> Gerald Knizia
>