#
# resetting due to bug in the bloechl scheme
H+-bloechl.inp
He2H-bloechl-md.inp
He2H-bloechl.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
#reset for FFT numerics
H2O-bloechl.inp
H2O-bloechl-Spl.inp
rsgrid-dist-1.inp
#reset after using list-directed IO
H2O-langevin-2.inp
#changing syevx -> syevd in cp_fm_power
Ar-2.inp
#reset ddapc restraint
H2O-bloechl-restraint.inp
#reset due to forces
H2O-bloechl-restraint.inp
#reset moving wfi_update in qs_scf
H2O-MD-harris.inp
H2O-2.inp
H2O-3.inp
H2O-4.inp
H2O-meta.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
H2O-5.inp
H2-geo-1.inp
H2-geo-3.inp
H2-geo-4.inp
H2O-langevin-1.inp
H2O-langevin-2.inp
H2O-ata.inp
H2-geo-2.inp
# Gaussian distribution for Langevin
H2O-langevin-1.inp
H2O-langevin-2.inp
# bug fix for restart
H2O-langevin-2.inp
# removal of the NR random number generator (ran2,gasdev)
H2O-MD-harris.inp
H2O-MD-harris.frozen.inp
H2O-2.inp
H2O-3.inp
H2O-4.inp
H2O-meta.inp
H2O-meta_res0.inp
H2O-meta_res1.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
H2O-5.inp
H2O-6.inp
H2O-debug-2.inp
H2O-debug-3.inp
He2H-bloechl-md.inp
H2O-langevin-1.inp
H2O-langevin-2.inp
H2O-ref-1.inp
H2O-ref-2.inp
H2O-ata.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
H2O-bloechl-restraint.inp
#  
H2O-2.inp
#  
H2O-4.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2-geo-1.inp
#  
H2-geo-3.inp
#  
Cu.inp
#  
H2O-debug-1.inp
H2-geo-2.inp

# no need to scale coordinates in the geometry optimizer
H2-geo-2.inp
# new defaults
H2-geo-3.inp
H2-geo-4.inp
# move to MD
spin_restraint.inp
#  
H2-vib.inp
#  
H2O-2.inp
#  
H2O-3.inp
#  
H2O-4.inp
#  
ZrO.inp
#  
Ar-12.inp
#  
Ar-13.inp
#  
H2O-meta.inp
#  
H2O-meta_res0.inp
#  
H2O-meta_res1.inp
#  
H2O-meta_res2.inp
#  
H2O-meta_res3.inp
#  
H2O-tpss.inp
#  
H2O-tpss_new.inp
#  
H2O-5.inp
#  
H2O-6.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
Cu.inp
#  
H2O-debug-1.inp
#  
H2O-debug-2.inp
#  
H2O-debug-3.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
# bug in colvar
C2H4-meta.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
spin_restraint.inp
#  
H2O-meta_res3.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
spin_restraint.inp
### reset DFTB update
spin_restraint.inp
#  
C2H4-meta.inp
#  
H2O-5.inp
#  
H2O-6.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
Cu.inp
#  
H2O-debug-1.inp
#  
H2O-debug-2.inp
#  
H2O-debug-3.inp
#  
H2O-debug-4.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
#  
H2O-meta_g.inp
#  
H2O-meta_hydro.inp
#  
H2O-7.inp
#  
H2O-5.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
#  
spin_restraint.inp
#  
H2O-meta_g.inp
#  
H2O-meta_hydro.inp
#  
H2O-7.inp
#  
H2O-5.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
#  
spin_restraint.inp
#  
H2O-meta_g.inp
#  
H2O-meta_hydro.inp
#  
H2O-7.inp
#  
H2O-5.inp
#  
H2O-debug-2.inp
#  
H2O-debug-3.inp
#  
H2O-debug-4.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
#  
spin_restraint.inp
#  
H2O-meta_g.inp
#  
H2O-meta_hydro.inp
#  
H2O-7.inp
#  
H2-geo-1.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
spin_restraint.inp
# metadynamics decoupled from force calculation.. dependent only on MD
C2H4-meta.inp
H2O-meta_g.inp
H2O-meta_hydro.inp
# change in definition for MT cutoff
NO2-EFG-1.inp
# speeding up few regtests
H2O-meta_hydro.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
NO2-EFG-1.inp
#  
spin_restraint.inp
#  
NO2-EFG-1.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
NO2-EFG-1.inp
#  
H2O-5.inp
#  
H2O-6.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
Cu.inp
#  
H2O-debug-1.inp
#  
H2O-debug-2.inp
#  
H2O-debug-3.inp
#  
H2O-debug-4.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
#  
spin_restraint.inp
#  
H2O-meta_g.inp
#  
H2O-meta_hydro.inp
#  
H2O-7.inp
#  
H2O_wavelet_free.inp
#  
H2O_wavelet_free2.inp
#  
H2O_wavelet_XZ.inp
#  
NO2-EFG-1.inp
#  
H2O-8.inp
#  
H2O-9.inp
#  
H.inp
#  
H2O-5.inp
#  
H2O-6.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
Cu.inp
#  
H2O-debug-1.inp
#  
H2O-debug-2.inp
#  
H2O-debug-3.inp
#  
H2O-debug-4.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
#  
spin_restraint.inp
#  
H2O-meta_g.inp
#  
H2O-meta_hydro.inp
#  
H2O-7.inp
#  
H2O_wavelet_free.inp
#  
H2O_wavelet_free2.inp
#  
H2O_wavelet_XZ.inp
#  
NO2-EFG-1.inp
#  
H2O-8.inp
#  
H2O-9.inp
#  
H.inp
# CODATA 2006
C2H4-meta.inp
Cu.inp
H2-geo-1.inp
H2-geo-2.inp
H2-geo-3.inp
H2-geo-4.inp
H2O-5.inp
H2O-6.inp
H2O-7.inp
H2O-8.inp
H2O-9.inp
H2O-debug-1.inp
H2O-debug-2.inp
H2O-debug-3.inp
H2O-debug-4.inp
H2O-meta_g.inp
H2O-meta_hydro.inp
H2O_wavelet_free2.inp
H2O_wavelet_free.inp
H2O_wavelet_XZ.inp
H.inp
NO2-EFG-1.inp
spin_restraint.inp
test-pdb.inp
#  
H2O-5.inp
#  
H2O-6.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
Cu.inp
#  
H2O-debug-1.inp
#  
H2O-debug-2.inp
#  
H2O-debug-3.inp
#  
H2O-debug-4.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
#  
spin_restraint.inp
#  
H2O-meta_g.inp
#  
H2O-meta_hydro.inp
#  
H2O-7.inp
#  
NO2-EFG-1.inp
#  
basis_none_1.inp
#  
basis_none_2.inp
# constant rootpi corrected 
H2-geo-1.inp
H2-geo-4.inp
H2O-meta_hydro.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
NO2-EFG-1.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
NO2-EFG-1.inp
#  
He3_multi_ddapc.inp
#  
H2-geo-4.inp
#  
spin_restraint.inp
#  
NO2-EFG-1.inp
#  
He3_multi_ddapc.inp
# numerics
He3_multi_ddapc.inp
spin_restraint.inp
#new diagonalization
h2o-otdiag.inp
h2o-diag.inp
h2o-otdiag-lsd.inp
#  
NO2-EFG-1.inp
# more numerics ppnl
h2o-otdiag.inp
h2o-otdiag-lsd.inp
# more numerics ppnl
spin_restraint.inp
# unified cube_center 
H2-geo-1.inp
# unified cube_center 
test-pdb.inp
# unified cube_center 
spin_restraint.inp
# unified cube_center 
H2O-meta_hydro.inp
# unified cube_center 
NO2-EFG-1.inp
# unified cube_center 
He3_multi_ddapc.inp
# ASPC reset 
H2O-5.inp
# ASPC reset 
H2-geo-2.inp
# ASPC reset 
H2-geo-3.inp
# ASPC reset 
H2-geo-4.inp
# ASPC reset 
C2H4-meta.inp
# ASPC reset 
spin_restraint.inp
# ASPC reset 
H2O-meta_g.inp
# ASPC reset 
H2O-meta_hydro.inp
# ASPC reset 
H2O-7.inp
# ASPC reset 
basis_none_1.inp
# ASPC reset 
basis_none_2.inp
#NL PP rewrite 
Cu.inp 
H2O-debug-1.inp 
H2O-debug-2.inp 
H2O-debug-3.inp 
H2O-debug-4.inp 
H2O-meta_g.inp 
H2O-meta_hydro.inp 
h2o-otdiag.inp 
h2o-otdiag-lsd.inp 
NO2-EFG-1.inp 
test-pdb.inp 
# New initial guess ATOMIC 
H2O-5.inp
# New initial guess ATOMIC 
H2O-6.inp
# New initial guess ATOMIC 
H2-geo-1.inp
# New initial guess ATOMIC 
H2-geo-4.inp
# New initial guess ATOMIC 
Cu.inp
# New initial guess ATOMIC 
H2O-debug-2.inp
# New initial guess ATOMIC 
H2O-debug-3.inp
# New initial guess ATOMIC 
H2O-debug-4.inp
# New initial guess ATOMIC 
C2H4-meta.inp
# New initial guess ATOMIC 
spin_restraint.inp
# New initial guess ATOMIC 
H2O-meta_g.inp
# New initial guess ATOMIC 
H2O-meta_hydro.inp
# New initial guess ATOMIC 
H2O-7.inp
# New initial guess ATOMIC 
H2O_wavelet_free.inp
# New initial guess ATOMIC 
H2O_wavelet_free2.inp
# New initial guess ATOMIC 
H2O_wavelet_XZ.inp
# New initial guess ATOMIC 
NO2-EFG-1.inp
# New initial guess ATOMIC 
H2O-8.inp
# New initial guess ATOMIC 
H2O-9.inp
# New initial guess ATOMIC 
basis_none_1.inp
# New initial guess ATOMIC 
basis_none_2.inp
# New initial guess ATOMIC 
He3_multi_ddapc.inp
# New initial guess ATOMIC 
N.inp
# FFTW changes 
spin_restraint.inp
# FFTW changes 
NO2-EFG-1.inp
# FFTW changes 
He3_multi_ddapc.inp
# FFTW changes 
h2o-otdiag.inp
# FFTW changes 
h2o-otdiag-lsd.inp
# reset for FFT patch 
spin_restraint.inp
# reset for FFT patch 
NO2-EFG-1.inp
# reset for FFT patch 
He3_multi_ddapc.inp
# reset for FFT patch 
h2o-otdiag.inp
# reset for FFT patch 
h2o-otdiag-lsd.inp
#  
spin_restraint.inp
#  
NO2-EFG-1.inp
#  
He3_multi_ddapc.inp
#  
h2o-otdiag.inp
#  
h2o-otdiag-lsd.inp
# Refactoring of qs_core_hamiltonian 
H2-geo-4.inp
# Refactoring of qs_core_hamiltonian 
spin_restraint.inp
# Refactoring of qs_core_hamiltonian 
NO2-EFG-1.inp
# Refactoring of qs_core_hamiltonian 
He3_multi_ddapc.inp
# Refactoring of qs_core_hamiltonian 
h2o-otdiag.inp
# Refactoring of qs_core_hamiltonian 
h2o-otdiag-lsd.inp
# speedup changes for core_ppl 
spin_restraint.inp
# speedup changes for core_ppl 
NO2-EFG-1.inp
# speedup changes for core_ppl 
He3_multi_ddapc.inp
# speedup changes for core_ppl 
h2o-otdiag.inp
# speedup changes for core_ppl 
h2o-otdiag-lsd.inp
# speedup changes for core_ppl 
H2-geo-4.inp
H2O-meta_hydro.inp
#syevd
NO2-EFG-1.inp
H2O-meta_hydro.inp
#
spin_restraint.inp
# FFTW3 now plans to use SSE by default 
spin_restraint.inp
# FFTW3 now plans to use SSE by default 
NO2-EFG-1.inp
# FFTW3 now plans to use SSE by default 
He3_multi_ddapc.inp
# FFTW3 now plans to use SSE by default 
h2o-otdiag.inp
# FFTW3 now plans to use SSE by default 
h2o-otdiag-lsd.inp
# slight change in initial guess ATOMIC
spin_restraint.inp
NO2-EFG-1.inp
He3_multi_ddapc.inp
#  
C2H4-meta.inp
#  
spin_restraint.inp
#  
basis_none_1.inp
#  
basis_none_2.inp
#
H2-geo-4.inp
#
spin_restraint.inp
#
NO2-EFG-1.inp
#
He3_multi_ddapc.inp
#
h2o-otdiag.inp
#
h2o-otdiag-lsd.inp
# bug fix DOF for linear molecules
spin_restraint.inp
#
spin_restraint.inp
#
He3_multi_ddapc.inp
#
h2o-otdiag.inp
#
h2o-otdiag-lsd.inp
# bug fix dof for linear mol/single atoms
spin_restraint.inp
# Numerics changes due to different distributions 
spin_restraint.inp
# Numerics changes due to different distributions 
He3_multi_ddapc.inp
# Numerics changes due to different distributions 
h2o-otdiag.inp
#
H2-geo-4.inp
#
h2o-otdiag-lsd.inp
# turned on dbcsr_multiply_fm_fm_t
C2H4-meta.inp
# turned on dbcsr_multiply_fm_fm_t
NO2-EFG-1.inp
# turned on dbcsr_multiply_fm_fm_t
basis_none_1.inp
# turned on dbcsr_multiply_fm_fm_t
basis_none_2.inp
# turned on dbcsr_multiply_fm_fm_t
He3_multi_ddapc.inp
# turned on dbcsr_multiply_fm_fm_t
h2o-otdiag.inp
# turned on dbcsr_multiply_fm_fm_t
h2o-otdiag-lsd.inp
# more to reset from last commit
spin_restraint.inp
# fm to dbcsr
spin_restraint.inp
# fm to dbcsr
H2O-meta_hydro.inp
# fm to dbcsr
NO2-EFG-1.inp
# fm to dbcsr
He3_multi_ddapc.inp
# fm to dbcsr
h2o-otdiag.inp
# fm to dbcsr
h2o-otdiag-lsd.inp
#
h2o-otdiag.inp
h2o-otdiag-lsd.inp

# atomic code: unrestricted calculations 
H2O-meta_hydro.inp
# atomic code: unrestricted calculations 
NO2-EFG-1.inp
# convert mo_derivs to dbcsr
spin_restraint.inp
# convert mo_derivs to dbcsr
He3_multi_ddapc.inp
#
He3_multi_ddapc.inp
# Numerics 
spin_restraint.inp
# Numerics 
He3_multi_ddapc.inp
# Numerics 
h2o-otdiag.inp
# Numerics 
h2o-otdiag-lsd.inp
#numerics
h2o-otdiag.inp
h2o-diag.inp
h2o-otdiag-lsd.inp
2H2O_meta_welltemp.inp
ND3_meta_welltemp.inp
#  
C2H4-meta.inp
#  
spin_restraint.inp
#  
basis_none_1.inp
#  
basis_none_2.inp
#  
He3_multi_ddapc.inp
#  
h2o-otdiag.inp
#  
h2o-diag.inp
#  
h2o-otdiag-lsd.inp
# analytic electrostatic in Fist
H2-geo-4.inp
# Reset for numerics after OpenMP changes
spin_restraint.inp
# bug fix
cell-1.inp
cell-2.inp
# Update of atomic weights 
H2O-5.inp
H2O-debug-2.inp
H2O-debug-3.inp
H2O-debug-4.inp
C2H4-meta.inp
test-pdb.inp
spin_restraint.inp
H2O-meta_g.inp
H2O-meta_hydro.inp
H2O-7.inp
H2O-9.inp
basis_none_1.inp
basis_none_2.inp
H2O-extpot.inp
# Numerics due to DBCSR images. 
spin_restraint.inp
# Numerics due to DBCSR images. 
basis_none_1.inp
# Numerics due to DBCSR images. 
He3_multi_ddapc.inp
# Numerics due to DBCSR images. 
h2o-otdiag.inp
# Numerics due to DBCSR images. 
2H2O_meta_welltemp.inp
# Numerics differences due to different distribution 
spin_restraint.inp
# Numerics differences due to different distribution 
NO2-EFG-1.inp
# Numerics differences due to different distribution 
basis_none_1.inp
# Numerics differences due to different distribution 
He3_multi_ddapc.inp
# Numerics differences due to different distribution 
h2o-otdiag.inp
# Numerics differences due to different distribution 
h2o-otdiag-lsd.inp
# Numerics differences due to different distribution 
2H2O_meta_welltemp.inp
# reset numerics, fix upper limits in multiply
basis_none_1.inp
# reset numerics, fix upper limits in multiply
He3_multi_ddapc.inp
# reset numerics, fix upper limits in multiply
h2o-otdiag.inp
# reset numerics, fix upper limits in multiply
h2o-otdiag-lsd.inp
#
basis_none_1.inp
#
He3_multi_ddapc.inp
#
h2o-otdiag.inp
#
h2o-otdiag-lsd.inp
# Numerics introduced by major QS refactoring 
H2-geo-4.inp
# Numerics introduced by major QS refactoring 
spin_restraint.inp
# Numerics introduced by major QS refactoring 
NO2-EFG-1.inp
# Numerics introduced by major QS refactoring 
basis_none_1.inp
# Numerics introduced by major QS refactoring 
He3_multi_ddapc.inp
# Numerics introduced by major QS refactoring 
h2o-otdiag-lsd.inp
# Numerics introduced by major QS refactoring 
2H2O_meta_welltemp.inp
# more numerics
basis_none_2.inp
# reset after merge of qs refactoring branch merge 
H2O-meta_hydro.inp
# reset after merge of qs refactoring branch merge 
h2o-otdiag.inp
#  
basis_none_1.inp
#  
h2o-otdiag.inp
#  
h2o-otdiag-lsd.inp
# Numerics due to new local multiplication. 
spin_restraint.inp
# Numerics due to new local multiplication. 
basis_none_1.inp
# Numerics due to new local multiplication. 
He3_multi_ddapc.inp
# Numerics due to new local multiplication. 
h2o-otdiag.inp
# Numerics due to new local multiplication. 
h2o-otdiag-lsd.inp
# Numerics due to new local multiplication. 
2H2O_meta_welltemp.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
H+-bloechl.inp
H2O-bloechl-Spl.inp
H2O-solv.inp
H+solv1.inp
He2H-bloechl-md.inp
H2O-bloechl-restraint.inp
He2H-bloechl.inp
H2O-bloechl.inp
He2_ddapc_constraint-4.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint.inp
sic_ddapc_rt.inp
He2_ddapc_constraint-3.inp
spin_restraint.inp
He3_multi_ddapc.inp
#
spin_restraint.inp
He3_multi_ddapc.inp
# numerics
H+-bloechl.inp
H2O-bloechl-Spl.inp
H2O-solv.inp
He2H-bloechl-md.inp
H2O-bloechl-restraint.inp
He2H-bloechl.inp
H2O-bloechl.inp
sic_ddapc_rt.inp
He2_ddapc_constraint-3.inp
spin_restraint.inp
He3_multi_ddapc.inp
crys_per_qmmm_spln.inp
acn-conn-1.inp
crys_per_qmmm_anal.inp
driver.inp
driver-restart.inp
# extended GTH pseudopotentials 
spin_restraint.inp
# extended GTH pseudopotentials 
NO2-EFG-1.inp
# extended GTH pseudopotentials 
He3_multi_ddapc.inp
# extended GTH pseudopotentials 
h2o-otdiag.inp
# extended GTH pseudopotentials 
h2o-otdiag-lsd.inp
# extended GTH pseudopotentials 
2H2O_meta_welltemp.inp
#  
H2O-5.inp
#  
H2O-6.inp
#  
H2-geo-1.inp
#  
H2-geo-2.inp
#  
H2-geo-3.inp
#  
H2-geo-4.inp
#  
Cu.inp
#  
H2O-debug-1.inp
#  
H2O-debug-2.inp
#  
H2O-debug-3.inp
#  
H2O-debug-4.inp
#  
C2H4-meta.inp
#  
test-pdb.inp
#  
H2O-meta_g.inp
#  
H2O-meta_hydro.inp
#  
H2O-7.inp
#  
H2O_wavelet_free.inp
#  
H2O_wavelet_free2.inp
#  
H2O_wavelet_XZ.inp
#  
NO2-EFG-1.inp
#  
H2O-8.inp
#  
H2O-9.inp
#  
H.inp
#  
basis_none_1.inp
#  
basis_none_2.inp
#  
cell-1.inp
#  
cell-2.inp
#  
N.inp
#  
N_notfixedMM.inp
#  
h2o-otdiag.inp
#  
h2o-diag.inp
#  
h2o-otdiag-lsd.inp
#  
H2O-extpot.inp
#  
2H2O_meta_welltemp.inp
#  
ND3_meta_welltemp.inp
# improved BFGS and CELL_OPT, new defaults
H2-geo-1.inp
#
H2O-debug-2.inp
H2O-debug-3.inp
H2O-debug-4.inp
H2O-meta_hydro.inp

# stabilize BFGS with model Hessian 
H2-geo-1.inp
# reset numerics
He3_multi_ddapc.inp
NO2-EFG-1.inp
basis_none_1.inp
basis_none_2.inp
h2o-otdiag-lsd.inp
h2o-otdiag.inp
spin_restraint.inp
#bug fix
H-extpot.inp
H2O-extpot.inp
#  
H2-geo-1.inp
#  
spin_restraint.inp
#  
H2O-meta_hydro.inp
#  
NO2-EFG-1.inp
#  
He3_multi_ddapc.inp
#  
h2o-otdiag.inp
#  
h2o-otdiag-lsd.inp
#  
H2-geo-4.inp
