Hello,
I a trying to replace ADF in a course in computational chemistry I teach and I would like to replace it with TmoleX. Unfortunately, TmoleX is not very intuitive in my mind. Or should I say it behaves very differently from ADF. But I could work around this by providing job templates. Unfortunately that does not seem to work either. I would like the students to scan the dihedral angle involving the C-C bond in acetic acid and then to calculate the spin-spin coupling at each step. I can generate the scan, but the I can only do SP calculations without properties. So I thought I create a batch job from the scan and the create a template for spin-spin coupling calculation. But this does not work. When I create a new template then if I chose spin-spin coupling as the calculation type, this choice is ignored and it still stated GEO. The I thought I do an SP first and use the plus sign to add a second job to the template but again I cannot choose spin-spin coupling. Everything else seems to work. I can choose Shielding and the GEO line is replaced by NMR. Everything works, but not spin-spin coupling. Is this a bug? Is there a workaround? Is there a simpler way to get spin-spin couplings for a dihedral scan? Any help is greatly appreciated!
Kind regards,
Michael
P.S. The students are not computer experts and they will use TmoleX on a Windows PC. So any kind of bash programming which I would do to get the required results will not work for the course. It has to be done via TmoleX...
