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#1 2022-01-09 13:52:37
- chburger
- Member
- Registered: 2016-01-03
- Posts: 4
hdf5 output of localized orbitals
Dear all,
I would like to select the active space for RASSCF with Pegamoid, which requires hdf5 files as input (in order to save the files).
Localization delivers only a Molden File.
How can I generate a hd5 output?
Best regards
Peter
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#2 2022-01-10 12:54:13
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: hdf5 output of localized orbitals
Open first any hdf5 of the same system (same atom order and basis set), guessorb.h5 is enough.
Then open the LocOrb file (without closing Pegamoid).
Or pass both filenames in the command line.
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