I'm trying to evaluate IR frequencies of a molecular complex of about 40 atoms at DFT+dispersion level with B3Lyp functional and def2-TVZP basis set (I useTimoleX 3,01 interfact for setting of the paratmeters. ) It ran smoothly for smaller systems (10-12 atoms) with the same settings but now it is constantly crushing at the end of the calculation process. Typical error message is following:
" ridft ended normally
PGFIO/stdio: Invalid argument
PGFIO-F-/formatted write/unit=9/error code returned by host stdio - 22.
File name = control formatted, sequential access record = 0
In source file plumm.f, at line number 82"
Changing basis to 6-311++G** didn't help. Geometry optimizations worked fine.
Does anyone encounter similar problems?
thank you in advance