| 12:58:21 AM PST - Thu, Jan 5th 2012 |
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| What helps is to replace (a weird experiment) the first S function of cc-pvqz type (the one starting with exponent 11016640.0000000) with the one of cc-pvtz type (starting with exponent 61771940.0000000) keeping the rest of (aug)cc-pvqz type untouched, so it results for Cr atom in a Summary of "ao basis" change from "32 140 9s8p6d4f3g2h" (aug-cc-pvqz) to " "31 139 8s8p6d4f3g2h" (the created hybrid). Is it a problem with the cc-pvqz basis set family or a problem with NWchem handling them? I see similar crashes for almost all 3-d elements dimers, also for cc-pv5z set. It is even possible to trim the cc-pvqz basis to a much smaller one (as long as i contains the first s-type one), so one could investigate the crash in a debugger.
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