| 4:43:18 AM PDT - Tue, May 19th 2015 |
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Hello everybody!
Since quite a while we are trying to run CDFT calculations on a molecular dimer with C60 being negatively charged and rubrene being positively charged. However, we are running into the error "Unable to improve the multipliers" again and again. We tried it with the fragment version, we tried it with a minimum input. We checked all posts on similar problems in the forum. Nothing helped, but in 2006 there was a similar publication already on that using NWChem, so it should basically work.
Here is the output:
In the output it gives tons of " nbf_ao .ne. nmo " ending then "CDFT: Unable to improve the multipliers". I hope you can help us with that problem. We also tried a bunch of different basis sets but it never succeeded.
The input will be posted next since the forum thinks this message is too long...
Thank you and have a nice week!
Sebastian Radke
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