Hi,

I'm having an issue with running all electron calculations too (on some small actinide molecules). I have removed the ecp from the control file, but having a problem with using both eht and hcore, with the following message coming up after reading the basis sets, when using hcore:

symmetry group of the molecule : c2v

the group has the following generators :

c2(z)

mirror plane sigma(xz)

4 symmetry operations found

there are 4 real representations : a1 a2 b1 b2

maximum number of shells which are related by symmetry : 2

missing closed shell occupation number declaration

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I haven't tried manually specifying the occupation numbers, would you recommend giving that a go? If so any advice on how to go about it?

Thanks in advance

Sophie