#
#  
nh3_g4x6_excl_mm.inp
#  
nh3_g4x6_excl_qm.inp
#  
water_colv_excl_mm.inp
#  
water_colv_excl_qm.inp
#  
water_fixd_excl_qm.inp
#  
water_g3x3_excl_mm.inp
#  
water_g3x3_excl_qm.inp
#  
nh3_g4x6_excl_mm.inp
#  
nh3_g4x6_excl_qm.inp
#  
water_colv_excl_mm.inp
#  
water_colv_excl_qm.inp
#  
water_fixd_excl_qm.inp
#  
water_g3x3_excl_mm.inp
#  
water_g3x3_excl_qm.inp
#  
nh3_g4x6_excl_mm.inp
#  
nh3_g4x6_excl_qm.inp
#  
water_colv_excl_mm.inp
#  
water_colv_excl_qm.inp
#  
water_fixd_excl_mm.inp
#  
water_fixd_excl_qm.inp
#  
water_g3x3_excl_mm.inp
#  
water_g3x3_excl_qm.inp
# reset due to the use of calpar for AM1 and PM3
nh3_g4x6_excl_mm.inp
nh3_g4x6_excl_qm.inp
Si_tersoff_qmmm.inp
water_colv_excl_mm.inp
water_colv_excl_qm.inp
water_fixd_excl_mm.inp
water_fixd_excl_qm.inp
water_g3x3_excl_mm.inp
water_g3x3_excl_qm.inp
#  
Si_tersoff_qmmm.inp
#  
Si_tersoff_qmmm.inp
#  
Si_tersoff_qmmm.inp
# new integral driver - numerics
Si_tersoff_qmmm.inp
# CODATA 2006
nh3_g4x6_excl_mm.inp
nh3_g4x6_excl_qm.inp
Si_tersoff_qmmm.inp
water_colv_excl_mm.inp
water_colv_excl_qm.inp
water_fixd_excl_mm.inp
water_fixd_excl_qm.inp
water_g3x3_excl_mm.inp
water_g3x3_excl_qm.inp
#  
Si_tersoff_qmmm.inp
# new integral module
Si_tersoff_qmmm.inp
Si_tersoff_qmmm.inp
# reset: new fock1
Si_tersoff_qmmm.inp
# numerics after new FOCK matrix construction
Si_tersoff_qmmm.inp
# numerics
Si_tersoff_qmmm.inp
# numerics
Si_tersoff_qmmm.inp
# bug fix fock1c_2el
Si_tersoff_qmmm.inp
# numerics
Si_tersoff_qmmm.inp
# numerics
nh3_g4x6_excl_mm.inp
nh3_g4x6_excl_qm.inp
water_colv_excl_qm.inp
water_fixd_excl_mm.inp
water_fixd_excl_qm.inp
water_g3x3_excl_qm.inp
# numerics
Si_tersoff_qmmm.inp
# ASPC reset 
nh3_g4x6_excl_mm.inp
# ASPC reset 
nh3_g4x6_excl_qm.inp
# ASPC reset 
water_colv_excl_mm.inp
# ASPC reset 
water_colv_excl_qm.inp
# ASPC reset 
water_fixd_excl_qm.inp
# ASPC reset 
water_g3x3_excl_mm.inp
# New initial guess ATOMIC 
nh3_g4x6_excl_qm.inp
# New initial guess ATOMIC 
Si_tersoff_qmmm.inp
# numerics
Si_tersoff_qmmm.inp
# New wfn extrapolation
nh3_g4x6_excl_mm.inp
nh3_g4x6_excl_qm.inp
water_colv_excl_mm.inp
water_colv_excl_qm.inp
water_fixd_excl_qm.inp
water_g3x3_excl_mm.inp
water_g3x3_excl_qm.inp
Si_tersoff_qmmm.inp
#substitution sm -> dbcsr
Si_tersoff_qmmm.inp
#
Si_tersoff_qmmm.inp
# Numerics changes due to different distributions 
Si_tersoff_qmmm.inp
# turned on dbcsr_multiply_fm_fm_t
Si_tersoff_qmmm.inp
#
Si_tersoff_qmmm.inp
# Numerics change 
Si_tersoff_qmmm.inp
# Numerics change 
Si_tersoff_qmmm.inp
# fm to dbcsr
Si_tersoff_qmmm.inp
# convert mo_derivs to dbcsr
Si_tersoff_qmmm.inp
#  
Si_tersoff_qmmm.inp
# Numerics 
Si_tersoff_qmmm.inp
#  
Si_tersoff_qmmm.inp
# analytic electrostatic in Fist
nh3_g4x6_excl_mm.inp
nh3_g4x6_excl_qm.inp
# Update of atomic weights 
water_colv_excl_mm.inp
water_colv_excl_qm.inp
water_fixd_excl_mm.inp
water_fixd_excl_qm.inp
water_g3x3_excl_mm.inp
water_g3x3_excl_qm.inp
Si_tersoff_qmmm.inp
# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
Si_tersoff_qmmm.inp
# Numerics differences due to different distribution 
Si_tersoff_qmmm.inp
# Numerics introduced by major QS refactoring 
Si_tersoff_qmmm.inp
#  
Si_tersoff_qmmm.inp
# numerics with refactoring the mopac guess 
Si_tersoff_qmmm.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
# atomic properties
Si_tersoff_qmmm.inp
