dscf ended abnormally - use higher ndi19 !

[monika]

Hello

I wanteted calculate hessian for Transition State (neutral) at B3lyp/6-31++G** level, but dscf end with information :

    anisotropy=      74.398389

    481 is greater than mxcao=(ndi4*ndi19)=    480 - use higher use higher ndi19 !

 MODTRACE: no modules on stack

 <makcao> sao/cao dimension overflow

 dscf ended abnormally

For the same geometry I've done dscf, rimp2 at aug-cc-pVDZ level (ended normaly).

what does mean ndi19? In control file I didn't find mxcao.

ps. total number of SCF-basis functions       :  440

best wishes. Thank you.

M.

[uwe]

Hi,

did you use the old input file from the pervious run when restarting dscf with the new basis set?
The error could result from an inconsistent input file - the dimension of the CAO-SAO transformation matrix seems to be wrong, i.e. it does not match to the numbers of basis functions you have. Did you lower symmetry or used the old mos when changing the basis set?

Could you try just to use the coord file and generate a new input file from scratch with define?

And finally: did you run Turbomole 5.9 ? If not, try the aoforce binary of the latest official version.

Regards,

Uwe