| 8:11:59 AM PDT - Wed, Apr 29th 2015 |
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many negative frequencies
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Hello Huub
I am also facing similar issues with many negative frequencies but no COSMO ....just simple ground state optimization within the latest NWChem-6.5
I tried rerunning with 'task dft freq numerical'
still the same problem persisted
Any other suggestions??
Pansy
Quote:Huub Aug 1st 12:06 pmHi,
There seems to be an oversight in the code. NWChem-6.3 does not have analytical COSMO frequencies. The code should have detected that and switched to numerical frequencies but it does not do that. I have fixed this in the development version now but for the NWChem-6.3 release please use
task dft freq numerical
That should fix this issue.
Best wishes, Huub |