#
water_3.inp
mol.inp
#  
water_3.inp
#  
mol.inp
#  
water_3.inp
#DFTB update
water_3.inp
# using analytical gradients as default.. numerics 10^-11
mol.inp
water_3_full.inp
water_3.inp
#  
water_3_full.inp
#  
water_3.inp
#  
mol.inp
#  
water_3_full.inp
#  
water_3_NOwalls.inp
#  
water_3_walls.inp
#  
water_3.inp
#  
mol.inp
#  
water_3_full.inp
#  
water_3_NOwalls.inp
#  
water_3_walls.inp
#  
water_3.inp
#  
mol.inp
#  
water_3_NOwalls.inp
#  
water_3_walls.inp
#  
zwitt.inp
# reset due to the use of calpar for AM1 and PM3
h2_dbg_-2_2.inp
mol_CSVR_gen1.inp
mol_CSVR_gen2.inp
mol_CSVR_gen3.inp
mol.inp
water_3_fdbg.inp
water_3_fdbg_inv.inp
water_3_full.inp
water_3.inp
water_3_NOwalls.inp
water_3_walls.inp
zwitt.inp
#  
water_3_full.inp
# new integral module - numerics
water_3_full.inp
# CODATA 2006
h2_dbg_0.inp
h2_dbg_1.inp
h2_dbg_-2_2.inp
h2_dbg_-2.inp
mol_CSVR_gen1.inp
mol_CSVR_gen2.inp
mol_CSVR_gen3.inp
mol.inp
water_3_fdbg.inp
water_3_fdbg_inv.inp
water_3_full.inp
water_3.inp
water_3_NOwalls.inp
water_3_walls.inp
water_3_walls_q.inp
zwitt.inp
#numerics
water_3_full.inp
#numerics after new FOCK matrix construction
ch2o.inp
# eps0 
mol.inp
h2_dbg_0.inp
h2_dbg_1.inp
mol_CSVR_gen1.inp
mol_CSVR_gen2.inp
mol_CSVR_gen3.inp
# numerics
water_3_fdbg.inp
water_3_fdbg_inv.inp
water_3_walls.inp
water_3_walls_q.inp
zwitt.inp
# numerics
mol_CSVR_gen1.inp
mol_CSVR_gen2.inp
mol_CSVR_gen3.inp
mol.inp
mol_sph_cut.inp
# ASPC reset 
water_3.inp
# ASPC reset 
mol.inp
# ASPC reset 
water_3_full.inp
# ASPC reset 
water_3_full_num.inp
# ASPC reset 
water_3_NOwalls.inp
# ASPC reset 
water_3_walls.inp
# ASPC reset 
water_3_walls_q.inp
# ASPC reset 
mol_CSVR_gen1.inp
# ASPC reset 
mol_CSVR_gen2.inp
# ASPC reset 
mol_CSVR_gen3.inp
# ASPC reset 
mol_sph_cut.inp
# New initial guess ATOMIC 
water_3.inp
# New initial guess ATOMIC 
mol.inp
# New initial guess ATOMIC 
water_3_NOwalls.inp
# New initial guess ATOMIC 
water_3_walls.inp
# New initial guess ATOMIC 
water_3_walls_q.inp
# New initial guess ATOMIC 
zwitt.inp
# New initial guess ATOMIC 
mol_CSVR_gen1.inp
# New initial guess ATOMIC 
mol_CSVR_gen2.inp
# New initial guess ATOMIC 
mol_CSVR_gen3.inp
# New initial guess ATOMIC 
mol_sph_cut.inp
# New wfn extrapolation
water_3.inp
mol.inp
water_3_full.inp
water_3_full_num.inp
water_3_NOwalls.inp
water_3_walls.inp
water_3_walls_q.inp
mol_CSVR_gen1.inp
mol_CSVR_gen2.inp
mol_CSVR_gen3.inp
mol_sph_cut.inp

# numerics
mol.inp
# bug fix DOF for linear molecules
h2_dbg_0.inp
h2_dbg_1.inp
# bug fix dof for linear mol/single atoms
h2_dbg_0.inp
h2_dbg_1.inp
#  
zwitt.inp
# analytic electrostatic in Fist
mol_CSVR_gen1.inp
mol_CSVR_gen2.inp
mol_CSVR_gen3.inp
mol.inp
mol_sph_cut.inp
# Update of atomic weights 
water_3.inp
h2_dbg_0.inp
h2_dbg_1.inp
water_3_NOwalls.inp
water_3_walls.inp
water_3_walls_q.inp
# Numerical noise due to fixing of two single-precision constants 
mol.inp
mol_CSVR_gen1.inp
mol_CSVR_gen2.inp
mol_CSVR_gen3.inp
mol_sph_cut.inp
#  
zwitt.inp
# reset numerics, fix upper limits in multiply
zwitt.inp
#
zwitt.inp
# Numerics introduced by major QS refactoring 
zwitt.inp
# 
mol_CSVR_gen1.inp
mol_CSVR_gen2.inp
mol_CSVR_gen3.inp
mol.inp
# Atomic energy and stress properties 
zwitt.inp
# Numerics
water_3_walls_q.inp
# improved BFGS and CELL_OPT, new defaults
water_3_full.inp
# improved BFGS and CELL_OPT, new defaults
water_3_full_num.inp
