Hi Piotr,
I also encountered this issue with G09, and solved it with
Int=(Acc2E=12) (as adviced by Gaussian support). May be, as
suggested by Carlos, Int=(Acc2E=11) is sufficient; I have not
tried.
This should be solved in G16 as they moved the default for Acc2E
to 12.
Regards,
Paul.
Le 09/08/2018 à 12:31, Carlos Silva
Lopez carlos.silva^^^uvigo.es a écrit :
Hi Piotr,
This problem has been reported a few times. The most common
suggestion being to add any of these options to the frequency
job to force the in-RAM algorithm (far more efficient
apparently):
Int=Acc2E=11
or
CPHF(MaxInv=10000)
Hope it works for you.
Best,
Carlos
On 08/08/2018 05:05 PM, Piotr Paneth
piotr.paneth:+:p.lodz.pl wrote:
Sent to CCL by: "Piotr Paneth" [piotr.paneth[*]p.lodz.pl]
Hi everybody,
I'm seeking your help with Gaussian calculations of analytical frequencies for a
structure that I have optimized (opt=tight) at wb97xd/def2tzvpp. Subsequent job
with freq=noraman (otherwise everything from the checkpoint file) failed to
converge although it is quite close to the convergence limit (actually
oscillated last couple of hundreds passes):
1 vectors produced by pass999 Test12= 3.84D-13 1.00D-09 XBig12= 1.00D-14
1.13D-09.
1 vectors produced by pass*** Test12= 3.84D-13 1.00D-09 XBig12= 9.78D-15
1.41D-09.
CPHF failed to converge in LinEq2.
Error termination via Lnk1e
I have rwf and chk files. My question is if there a way to extract frequencies
from the current data (by either lifting slightly the criteria or other ways)?
If you know options, IOPs, or anything that would allow me to get the
frequencies I would appreciate greatly the info.
Cheers,
Piotr Paneth
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