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Anthony Scemama 371fb7bcfa Adapted trexio file 2024-03-05 15:36:55 +01:00
..
EZFIO.cfg Computing alpha_0 correction 2023-10-16 16:44:45 +02:00
NEED Computing alpha_0 correction 2023-10-16 16:44:45 +02:00
README.rst Computing alpha_0 correction 2023-10-16 16:44:45 +02:00
expand_spindets_qmcchem.irp.f Computing alpha_0 correction 2023-10-16 16:44:45 +02:00
pot_ao_pseudo_ints.irp.f Fix density matrices in SR correction 2023-11-10 14:23:26 +01:00
pseudo.irp.f Computing alpha_0 correction 2023-10-16 16:44:45 +02:00
qmc_e_curve.irp.f Computing alpha_0 correction 2023-10-16 16:44:45 +02:00
qmc_e_curve2.irp.f Computing alpha_0 correction 2023-10-16 16:44:45 +02:00
save_for_qmcchem.irp.f Adapted trexio file 2024-03-05 15:36:55 +01:00
truncate_wf_qmcchem.irp.f Computing alpha_0 correction 2023-10-16 16:44:45 +02:00

README.rst 

==============
QmcChem Module
==============

For multi-state calculations, to extract state 2 use:

``
QP_STATE=2 qp_run save_for_qmcchem x.ezfio
``
(state 1 is the ground state).