Posted by Valera Veryazov on April 29, 2015 at 10:34:46:
In Reply to: Stuck LOOP & Mpt2 calculation posted by Shuxian HU on April 28, 2015 at 09:05:19:
there is no any specific issues with &MBPT2 and >>foreach
for example this input works:
>>foreach XX in (1.0 2.0)
&gateway.
coord
2
H $XX 0 0.
H 0 0 0
&seward
&scf
&mp2
>>enddo
So, I suspect that MP2 calculation somehow fails..
Also, note that if COORD keyword is used - all coordinates are in Angstroms by default.
so, no need (and no effect!) to use /Angstrom