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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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single state caspt2 is not working #96

Closed jesusG-V closed 7 years ago

jesusG-V commented 7 years ago

After the new updates, the input:

{ "title" : "casscf", "maxiter" : 200, "nact" : 10, "nclosed" : 26, "nstate" : 5

},

{ "title" : "smith", "ms" : true, "xms" : false, "sssr" : true, "shift" : 0.2 }

is generating the following error:

ERROR: EXCEPTION RAISED: caspt2 method is not implemented in SMITH

Looking the code (smith.cc), it should not happen, any idea?

shiozaki commented 7 years ago

You may need to do autoreconf and configure/compile again (we changed the default to compile SMITH, i.e., you don't have to specify --enable-smtih any more; but that change may have confused your build). Sorry for inconvenience.

We are making those changes to prepare for an official release late this month.

jesusG-V commented 7 years ago

Perfect,

After recompiling it is working now, thanks a lot.