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Harmonize options and handling of frozen core in MCSCF #206

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fevangelista opened this issue Nov 25, 2020 · 2 comments
Open
4 tasks

Harmonize options and handling of frozen core in MCSCF #206

fevangelista opened this issue Nov 25, 2020 · 2 comments

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@fevangelista
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This issue covers several aspects of the integration of the new MCSCF code in forte.

  • Allow the user to run MCSCF and a DSRG computation using a single call to energy('forte')
  • Find a way to specify non-frozen MCSCF computations before running a DSRG computation with frozen MOs
  • Rationalize the specification of RI/DF basis sets used in MCSCF and correlated computations
  • Eliminate the JOB_TYPE option
@JonathonMisiewicz
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Re-posting to say that we really need to eliminate job_type. Trying to figure out what job_type none does was not a pleasant experience.

@RenkeHuang
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  • Raise a warning if DF_BASIS_MP2 and DF_BASIS_SCF are not the same for MR-DSRG calculations
  • Print the DF_BASIS_SCF basis info when job_type == "CASSCF"/"MCSCF_TWO_STEP"

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@fevangelista @JonathonMisiewicz @RenkeHuang