"calc=integrate" with "Grid(base)"

[bergerrjf]

Dear all, I almost exclusively have used "calc[integral]" with "grid(base)" in the old gimic. Now it seems that "calc=integrate" and "Grid(base) are still valid input choices, but they do not function properly, you get all 0.000 currents or NaN and the like.

Would it be possible to recover the (good) old simple grid input for the integration with out the necessity to recure to Grid(bond), which is extremely inconvenient sometimes.

Thanks and Cheers Raphael

P.S.: I notice there is also grid(std) and (even), and it confuses me.

[bast]

dear Raphael, yes - we will figure out when this stopped working and why and once we see why, the fix will hopefully be easy.

[heikef]

Could you share an input example with us, which is not working? Thank you.

[heikef]

Until the issue is fixed you can also use the integral grid(bond) option. Perhaps this is less convenient for you but would allow you to proceed further.

[bergerrjf]

Dear Radovan, dear Heike,

thanks to both of you!

Heike: Something like that should work normally I'd say: gimic.inp.txt

[heikef]

yes, share the gimic.inp

[mariavd]

I back Raphael's wish - it would be helpful in various cases when the molecule is not a nearly planar system. Lukas and I have been doing various weird workarounds.