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Gabriel Jara
Nov 11, 2020, 3:57:19 PM11/11/20
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Hi all,
I am performing TDDFT calculations along with COSMO in order to obtain a UV/Vis and CD simulated spectra. My calculation stopped at the moment "Davidson iterations" step caused by a problem related with the cluster and not with NWChem code.However, the restarted calculation started at the SCF iteration of the "DFT module", not from the Davidson iteration, as I would expect. My question is, how can I restart the calculation to be continued from the last step, this case the Davidson iteration? NWChem input is in the attachment.
Thank you in advance
Dr. Gabriel E. Jara
Bioscience National Laboratory (LNBio)
Rua Giuseppe Máximo Scolfaro, 10.000 - Pólo II de Alta Tecnologia
CEP 13083-970, Campinas - SP
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Post-doctoral fellowshipBioscience National Laboratory (LNBio)
Rua Giuseppe Máximo Scolfaro, 10.000 - Pólo II de Alta Tecnologia
CEP 13083-970, Campinas - SP
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