quantum_package/tests/input/h2o.xyz

3
XYZ file: coordinates in Angstrom
H          0.7510000000          0.1940000000          0.0000000000
O          0.0000000000         -0.3880000000          0.0000000000
H         -0.7510000000          0.1940000000          0.0000000000
Improved tests 2016-01-05 01:04:46 +01:00			`3`
			`XYZ file: coordinates in Angstrom`
Bugs to fix (#50) * Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map 2017-04-20 08:36:11 +02:00			`H 0.7510000000 0.1940000000 0.0000000000`
Revert "Bugs to fix (#50)" (#51) This reverts commit 94f01c0892f031055bce8f519795d940b0b6ae97. 2017-04-20 08:45:56 +02:00			`O 0.0000000000 -0.3880000000 0.0000000000`
Improved tests 2016-01-05 01:04:46 +01:00			`H -0.7510000000 0.1940000000 0.0000000000`