From NWChem
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| 9:52:06 AM PDT - Sat, May 12th 2012 |
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Dear all,
Which options I need to set to obtain a good convergence starting from almost converged vectors?
For example I want to go to 1e-7 convergence in energy from 1e-6 for DFT. But when I use old vectors energy difference jumps to several Hartrees at first iterations and convergence starts from the beginning.
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