orcahow

#!/bin/bash

name=$1

for name in "$@"
do
case $name in
singlepoint) cat <<eor
! DLPNO-CCSD(T) gCP(HF/TZ) def2-TZVP def2-TZVP/C TightSCF Grid5 FinalGrid6 GridX6 NoFinalGridX PrintBasis PrintMOs NBO
%maxcore 2000
eor
    ;;
opt+freq) cat <<eor
! BLYP D4 gCP(DFT/TZ) def2-TZVP Opt Freq TightOpt TightSCF Grid4 FinalGrid5 PrintBasis PrintMOs NBO
# BLYP > B97 > revPBE are excellent choices for geometry optimizations
eor
    ;;
optts+freq) cat <<eor
! BLYP D4 gCP(DFT/TZ) def2-TZVP OptTS Freq IRC TightOpt TightSCF Grid4 FinalGrid5 PrintBasis PrintMOs NBO
# BLYP > B97 > revPBE are excellent choices for geometry optimizations

%geom
 ts_mode
  {B 1 2}
 end
 ts_active_atoms
  {0 1 2 4}
 end
end

%irc
 maxiter 1000
 de_init_displ 0.25
 TolMAXG 1.65e-3
 TolRMSG 6.72e-4
end
eor
    ;;
makets) cat <<eor
! XTB2 NEB-TS NumFreq IRC

%neb
 # neb_ts_xyzfile "guess.xyz"
 neb_end_xyzfile "final.xyz"

 interpolation XTB2TS
 # interpolation XTB2
 preopt_ends true
 reparam 35
 nimages 11
end

%geom
 maxiter 1000
end

%irc
 maxiter 1000
 de_init_displ 0.25
 TolMAXG 1.65e-3
 TolRMSG 6.72e-4
end
eor
    ;;
readxyz) cat <<eor
*xyzfile 0 1 init.xyz
eor
    ;;
makexyz) cat <<eor
! XTB2 Opt TightOpt
eor
    ;;
scan) cat <<eor
%geom
 scan
  B 0 1   [1.35 1.30 1.25 1.20 1.15 1.10]
  A 0 1 2 [90 100 110 120]
 end
end
eor
    ;;
solvate) cat <<eor
%cpcm
 smd true
 smdsolvent "water"
end
eor
    ;;
distribute) cat <<eor
%pal
 nprocs 4
end
eor
    ;;
readgbw) cat <<eor
%scf
 guess moread
 moinp "orbs.gbw"
end
eor
    ;;
makegbw) cat <<eor
! B97 def2-SV(P) LooseSCF VerySlowConv PrintBasis PrintMOs NBO
eor
    ;;
readhess) cat <<eor
%geom
 inhess read
 inhessname "freq.hess"
end
eor
    ;;
calchess) cat <<eor
%geom
 calc_hess true
 numhess true
end
eor
    ;;
makehess) cat <<eor
! XTB2 NumFreq
eor
    ;;
looseopt) cat <<eor
%geom
 TolE    3e-5
 TolMAXG 2e-3
 TolRMSG 5e-4
 TolMAXD 1e-2
 TolRMSD 7e-3
end
eor
    ;;
normalopt) cat <<eor
%geom
 TolE    5e-6
 TolMAXG 3e-4
 TolRMSG 1e-4
 TolMAXD 4e-3
 TolRMSD 2e-3
end
eor
    ;;
tightopt) cat <<eor
%geom
 TolE    1e-6
 TolMAXG 1e-4
 TolRMSG 3e-5
 TolMAXD 1e-3
 TolRMSD 6e-4
end
eor
    ;;
verytightopt) cat <<eor
%geom
 TolE    2e-7
 TolMAXG 3e-5
 TolRMSG 8e-6
 TolMAXD 2e-4
 TolRMSD 1e-4
end
eor
    ;;
modifyinternal) cat <<eor
%geom
 modify_internal
  {B 0 1 A}
  {A 0 1 2 A}
  {D 0 1 2 3 A}
 end
end
eor
    ;;
*) echo "# invalid option $name" ;;
esac
echo
done