#
#  
h2o.inp
#  
h2o_lsd.inp
#  
hf.inp
#  
nh4.inp
#  
st.inp
#  
O2-ROKS.inp
#  
hf_z.inp
#  
h2o_meta.inp
#  
h2o.inp
#  
h2o_lsd.inp
#  
hf.inp
#  
nh4.inp
#  
st.inp
#  
O2-ROKS.inp
#  
hf_z.inp
#  
h2o_meta.inp
#  
h2o_meta.inp
# numerics
h2o_meta.inp
# metadynamics decoupled from force calculation.. dependent only on MD
h2o_meta.inp
# Merging behavior of all optimizer. one more step of energy evaluation after convergence.
ch2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
nh4.inp
NO2-ROKS.inp
O2-ROKS.inp
st.inp
# reset MNDO after enabling calpar
c2h4.inp
H2O-MNDO.inp
hcn.inp
nh4.inp
O2-ROKS.inp
st.inp
# reset due to the use of calpar for AM1 and PM3
ch2o.inp
ch4.inp
ch4-ot.inp
ch4-restart.inp
h2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
h2o_meta.inp
h2op.inp
hf.inp
hf_z.inp
NO2-ROKS.inp
#  
NO2-ROKS.inp
# switching to analytical gradients.. 
h2o_meta.inp
# new integral module - numerics
NO2-ROKS.inp
# CODATA 2006
b2h6_pm6.inp
c2h4.inp
ch2o.inp
ch2o_pm6.inp
ch4.inp
ch4-ot.inp
ch4-restart.inp
h2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
h2o_meta.inp
H2O-MNDO.inp
H2O-PDDG.inp
h2op.inp
hcn.inp
hcn_pm6.inp
hf.inp
hf_z.inp
md.inp
nh4.inp
NO2-ROKS.inp
O2-ROKS.inp
st.inp
# fix dp in parameter
H2O-PDDG.inp
# new integral module
NO2-ROKS.inp
# reset: new fock1
md.inp
# numerics after new FOCK matrix construction
md.inp
# numerics
hcl_ot.inp
ZrF2-PM6.inp
# bug fix analytical derivatives core-core
b2h6_pm6.inp
ch2o_pm6.inp
hcn_pm6.inp
O2-ROKS-PM6.inp
Pt-cis-2xpet3Cl2.inp
Pt-cis-2xpet3Cl2-si.inp
Pt-cis-2xpet3Cl2-si-noc.inp
# new taper function
md.inp
scan_zn_1w_cp2k.inp
# new taper
md.inp
scan_zn_1w_cp2k.inp
# numerics
ch2o.inp
h2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
H2O-MNDO.inp
H2O-PDDG.inp
h2op.inp
hcn.inp
md.inp
nh4.inp
st.inp
# numerics
hcl_ot.inp
# 
md.inp
scan_zn_1w_cp2k.inp
# numerical instabilities
hcl_ot.inp
# numerics
hcl_ot.inp
# ASPC reset 
h2o.inp
# ASPC reset 
h2o_lsd.inp
# ASPC reset 
hf.inp
# ASPC reset 
nh4.inp
# ASPC reset 
st.inp
# ASPC reset 
O2-ROKS.inp
# ASPC reset 
hf_z.inp
# ASPC reset 
h2o_meta.inp
# ASPC reset 
b2h6_pm6.inp
# ASPC reset 
ch2o_pm6.inp
# ASPC reset 
hcn_pm6.inp
# ASPC reset 
O2-ROKS-PM6.inp
# ASPC reset 
hcl.inp
# ASPC reset 
hcl_ot.inp
# ASPC reset 
hcl_z.inp
# ASPC reset 
CH3Cl2.inp
# ASPC reset 
c2h5cl.inp
# ASPC reset 
sio2.inp
# New initial guess ATOMIC 
c2h4.inp
# New initial guess ATOMIC 
ch2o.inp
# New initial guess ATOMIC 
h2op.inp
# New initial guess ATOMIC 
hcn.inp
# New initial guess ATOMIC 
st.inp
# New initial guess ATOMIC 
ch4-ot.inp
# New initial guess ATOMIC 
h2o_lsd-ot.inp
# New initial guess ATOMIC 
H2O-PDDG.inp
# New initial guess ATOMIC 
b2h6_pm6.inp
# New initial guess ATOMIC 
ch2o_pm6.inp
# New initial guess ATOMIC 
md.inp
# New initial guess ATOMIC 
Pt-cis-2xpet3Cl2.inp
# New initial guess ATOMIC 
Pt-cis-2xpet3Cl2-si.inp
# New initial guess ATOMIC 
Pt-cis-2xpet3Cl2-si-noc.inp
# New initial guess ATOMIC 
stp1.inp
# New initial guess ATOMIC 
stp2.inp
# New initial guess ATOMIC 
stp3.inp
# New initial guess ATOMIC 
stp4.inp
# New initial guess ATOMIC 
stp5.inp
# New initial guess ATOMIC 
stp6.inp
# More on initial guess ATOMIC
zn_1w_debug.inp
# more resets after change on GUESS
scan_zn_1w_cp2k.inp
# numerics
md.inp
# numerics
md.inp
# New wfn extrapolation
ch2o.inp
h2o.inp
h2o_lsd.inp
hf.inp
nh4.inp
st.inp
O2-ROKS.inp
h2o_meta.inp
b2h6_pm6.inp
ch2o_pm6.inp
hcn_pm6.inp
O2-ROKS-PM6.inp
hcl.inp
hcl_ot.inp
hcl_z.inp
CH3Cl2.inp
c2h5cl.inp
sio2.inp
scan_zn_1w_cp2k.inp
zn_1w_debug.inp

# bug fixes
H2O-32.inp
# substitution sm -> dbcsr
hcl_ot.inp
# substitution sm -> dbcsr
ZrF2-PM6.inp
# substitution sm -> dbcsr
zn_1w_debug.inp
# 
ch4-ot.inp
#
ch4-ot.inp
#
hcl_ot.inp
#
ZrF2-PM6.inp
#
zn_1w_debug.inp
# bug fix DOF for linear molecules
hcl.inp
hcl_ot.inp
hcl_z.inp
#
zn_1w_debug.inp
# bug fix dof for linear mol/single atoms
hcl.inp
hcl_ot.inp
hcl_z.inp
# Numerics changes due to different distributions 
ch4-ot.inp
# Numerics changes due to different distributions 
ZrF2-PM6.inp
#
hcl_ot.inp
#
zn_1w_debug.inp
#
FeH_1cat.inp
# turned on dbcsr_multiply_fm_fm_t
ch4-ot.inp
# turned on dbcsr_multiply_fm_fm_t
hcl_ot.inp
# turned on dbcsr_multiply_fm_fm_t
ZrF2-PM6.inp
# turned on dbcsr_multiply_fm_fm_t
zn_1w_debug.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-32.inp
# Numerics change 
H2O-32.inp
# Numerics change 
ZrF2-PM6.inp
# adding hills energy to the total energy
h2o_meta.inp
# fm to dbcsr
ch4-ot.inp
# fm to dbcsr
hcl_ot.inp
# fm to dbcsr
ZrF2-PM6.inp
# fm to dbcsr
zn_1w_debug.inp
# fm to dbcsr
H2O-32.inp
# convert mo_derivs to dbcsr
ch4-ot.inp
# convert mo_derivs to dbcsr
hcl_ot.inp
# convert mo_derivs to dbcsr
ZrF2-PM6.inp
# convert mo_derivs to dbcsr
zn_1w_debug.inp
#
zn_1w_debug.inp
#  
H2O-32.inp
# numerics
scan_zn_1w_cp2k.inp
# Numerics 
ch4-ot.inp
# Numerics 
ZrF2-PM6.inp
# Numerics 
zn_1w_debug.inp
# Numerics
hcl_ot.inp
#  
ch4-ot.inp
#  
h2o_lsd-ot.inp
#  
Pt-cis-2xpet3Cl2.inp
#  
hcl_ot.inp
#  
ZrF2-PM6.inp
#  
Pt-cis-2xpet3Cl2-si.inp
#  
Pt-cis-2xpet3Cl2-si-noc.inp
#  
stp1.inp
#  
stp2.inp
#  
stp3.inp
#  
stp4.inp
#  
stp5.inp
#  
stp6.inp
#  
scan_zn_1w_cp2k.inp
#  
zn_1w_debug.inp
# numerics
H2O-32.inp
# Update of atomic weights 
h2o_meta.inp
hcl.inp
hcl_ot.inp
hcl_z.inp
# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
H2O-32.inp
# Numerics due to DBCSR images. 
zn_1w_debug.inp
# Numerics differences due to different distribution 
ZrF2-PM6.inp
# Numerics differences due to different distribution 
Pt-cis-2xpet3Cl2-si.inp
# Numerics differences due to different distribution 
zn_1w_debug.inp
# Numerics differences due to different distribution 
H2O-32.inp
# reset numerics, fix upper limits in multiply
ZrF2-PM6.inp
# reset numerics, fix upper limits in multiply
zn_1w_debug.inp
#
ZrF2-PM6.inp
#
zn_1w_debug.inp
