#
#  
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
# Numerics introduced by major QS refactoring 
ZrF2-PM6.inp
# Numerics introduced by major QS refactoring 
H2O-32.inp
# more numerics
hcl_ot.inp
md.inp
Pt-cis-2xpet3Cl2.inp
Pt-cis-2xpet3Cl2-si-noc.inp
scan_zn_1w_cp2k.inp
st.inp
# reset after merge of qs refactoring branch merge 
Pt-cis-2xpet3Cl2-si.inp
#  
ZrF2-PM6.inp
#  
H2O-32.inp
# numerics with refactoring the mopac guess 
hcl_ot.inp
# numerics with refactoring the mopac guess 
ZrF2-PM6.inp
# changed mic pair list build 
H2O-32.inp
# Numerics due to new local multiplication. 
ZrF2-PM6.inp
# Numerics due to new local multiplication. 
zn_1w_debug.inp
# numerics more compilers..
H2O-32-dftb-ls-2.inp
N3-4.inp
extrap-7.inp
CO_xastpfh.inp
c8_pmix_gapw_all_xashh.inp
c8_pmix_gapw_all.inp
o2-gapw-uks-4.inp
O2.inp
si8_pulay_md.inp
si8_broy_stm.inp
si8_pulay_off.inp
si8_broy_kry.inp
si8_broy_kry_r.inp
si8_pulay_reduce.inp
si8_pmix_otdiag.inp
si8_kerker.inp
si8_pulay_restore.inp
si8_pulay_inverse.inp
si8_pulay.inp
no-gapw-issc-1.inp
NO2-EFG-1.inp
H2O-meta_hydro.inp
CO_xastpxhh_loclist.inp
CO_xastpxhh.inp
CO_xastpxfh.inp
c8_kerker_gapw.inp
si8_noort_broy_wc_jacobi_ene1.inp
c8_broy_gop.inp
c8_broy_gapw.inp
c8_broy.inp
c8_broy_gapw_gop.inp
acn-conn-1.inp
Si_tersoff_qmmm.inp
stp6.inp
st.inp
Pt-cis-2xpet3Cl2-si-noc.inp
stp5.inp
md.inp
stp1.inp
Pt-cis-2xpet3Cl2.inp
stp2.inp
Pt-cis-2xpet3Cl2-si.inp
ice-scp-ewald_gks.inp
st.inp
LM-KSDO-D.inp
wfn_ex3.inp
LM-KSDO.inp
Al2O3.inp
# Numerics
scan_zn_1w_cp2k.inp
# Atomic energy and stress properties 
md.inp
# Atomic energy and stress properties 
ZrF2-PM6.inp
# Atomic energy and stress properties 
Pt-cis-2xpet3Cl2-si.inp
# Atomic energy and stress properties 
H2O-32.inp
# Allow the specification of the threshold value for RELAX_MULTIP
O2-UKS-MNDO-relax_multip.inp
# improved BFGS and CELL_OPT, new defaults
ch2o.inp
# improved BFGS and CELL_OPT, new defaults
h2o.inp
# improved BFGS and CELL_OPT, new defaults
h2o_lsd.inp
# improved BFGS and CELL_OPT, new defaults
hf.inp
# improved BFGS and CELL_OPT, new defaults
nh4.inp
# improved BFGS and CELL_OPT, new defaults
st.inp
# improved BFGS and CELL_OPT, new defaults
h2o_lsd-ot.inp
# improved BFGS and CELL_OPT, new defaults
O2-ROKS.inp
# improved BFGS and CELL_OPT, new defaults
NO2-ROKS.inp
# improved BFGS and CELL_OPT, new defaults
b2h6_pm6.inp
# improved BFGS and CELL_OPT, new defaults
ch2o_pm6.inp
# improved BFGS and CELL_OPT, new defaults
hcn_pm6.inp
# improved BFGS and CELL_OPT, new defaults
O2-ROKS-PM6.inp
# improved BFGS and CELL_OPT, new defaults
Pt-cis-2xpet3Cl2.inp
# improved BFGS and CELL_OPT, new defaults
Pt-cis-2xpet3Cl2-si.inp
# improved BFGS and CELL_OPT, new defaults
Pt-cis-2xpet3Cl2-si-noc.inp
# improved BFGS and CELL_OPT, new defaults
O2-UKS-MNDO-relax_multip.inp
# stabilize BFGS with model Hessian 
ch2o.inp
# stabilize BFGS with model Hessian 
h2o.inp
# stabilize BFGS with model Hessian 
h2o_lsd.inp
# stabilize BFGS with model Hessian 
hf.inp
# stabilize BFGS with model Hessian 
nh4.inp
# stabilize BFGS with model Hessian 
st.inp
# stabilize BFGS with model Hessian 
h2o_lsd-ot.inp
# stabilize BFGS with model Hessian 
O2-ROKS.inp
# stabilize BFGS with model Hessian 
NO2-ROKS.inp
# stabilize BFGS with model Hessian 
b2h6_pm6.inp
# stabilize BFGS with model Hessian 
ch2o_pm6.inp
# stabilize BFGS with model Hessian 
hcn_pm6.inp
# stabilize BFGS with model Hessian 
Pt-cis-2xpet3Cl2.inp
# stabilize BFGS with model Hessian 
Pt-cis-2xpet3Cl2-si.inp
# stabilize BFGS with model Hessian 
Pt-cis-2xpet3Cl2-si-noc.inp
# stabilize BFGS with model Hessian 
O2-UKS-MNDO-relax_multip.inp
# more numerics
Pt-cis-2xpet3Cl2-si.inp
ZrF2-PM6.inp
hcl_ot.inp
# speedup
Pt-cis-2xpet3Cl2-si.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
ch2o.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
h2o.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
h2o_lsd.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
nh4.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
st.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
h2o_lsd-ot.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
NO2-ROKS.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
b2h6_pm6.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
ch2o_pm6.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
hcn_pm6.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
Pt-cis-2xpet3Cl2.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
Pt-cis-2xpet3Cl2-si-noc.inp
#  
md.inp
#  
H2O-32.inp
#improvement of bfgs and curvy steps
st.inp
#improvement of bfgs and curvy steps
NO2-ROKS.inp
#improvement of bfgs and curvy steps
b2h6_pm6.inp
#improvement of bfgs and curvy steps
hcn_pm6.inp
#improvement of bfgs and curvy steps
Pt-cis-2xpet3Cl2.inp
#improvement of bfgs and curvy steps
Pt-cis-2xpet3Cl2-si-noc.inp
#change in numerics
Pt-cis-2xpet3Cl2.inp.out
#change in numerics
Pt-cis-2xpet3Cl2-si.inp.out
Pt-cis-2xpet3Cl2-si-noc.inp.out
#  
Pt-cis-2xpet3Cl2.inp
#  
Pt-cis-2xpet3Cl2-si.inp
#  
Pt-cis-2xpet3Cl2-si-noc.inp
#  
stp2.inp
# new C9 code, new CN function
2h2o_disp1.inp
2h2o_disp2.inp
2h2o_disp3.inp
#do not accumulate shift in outer scf preconditioner
stp3.inp
scan_zn_1w_cp2k.inp
#improvements to full_single inverse
stp3.inp
scan_zn_1w_cp2k.inp
reset tests for vector transfer
stp3.inp
scan_zn_1w_cp2k.inp
new defaults for preconditioner
stp2.inp
stp3.inp
scan_zn_1w_cp2k.inp
zn_1w_debug.inp
#
Pt-cis-2xpet3Cl2.inp
#
Pt-cis-2xpet3Cl2-si.inp
#
Pt-cis-2xpet3Cl2-si-noc.inp
#
Pt-cis-2xpet3Cl2.inp
#
Pt-cis-2xpet3Cl2-si.inp
#
Pt-cis-2xpet3Cl2-si-noc.inp
#
c2h5cl.inp
#
Pt-cis-2xpet3Cl2.inp
#
Pt-cis-2xpet3Cl2-si-noc.inp
