Input: .xyz file and .txt basis file.
General syntax in cmd: sq [Structure].xyz [Basis].txt [Switches] > [Output]

IMPORTANT: The range of individual switches (when there are more present) should be properly ranged, i.e. in the same order as in 
the following list of available items:

[x] Ab Initio Method:
-HF             Hartree-Fock (default)
                Density Functional Theory
-LDA=S:VWN5       ex: Slater          corr: VWN5
-LDA=S:CHACHIYO   ex: Slater          corr: Chachiyo
-DFT=HALF         ex: 0.5*(HF+Slater) corr: VWN5
-DFT=PBE          ex: PBE             corr: PBE
-DFT=BLYP         ex: Becke88         corr: LYP
-DFT=CHACHIYO     ex: Chachiyo        corr: Chachiyo
-DFT=B3LYP        The famous Becke's three parameters hybrid
-LIBXC=STR        Use LibXC with specific ex. and corr.
                  See its website for the avialable functionals
                  Example, -LIBXC=GGA_X_CHACHIYO+GGA_C_CHACHIYO
                           -LIBXC=HYB_GGA_XC_B3LYP
-Q=INT          Set total molecular charge (default=0)
-M=INT          Set molecular spin multiplicity (M=2S+1)
-R              Use restricted   orbitals (default if singlet)
-U              Use unrestricted orbitals (default if  M > 1 )


[x] Compute DFT exchange from Hartree-Fock densities:
-xSlater        Slater LDA exchange
-xPerdewYue     J.P.Perdew and W.Yue 1986 exchange
-xPBE           PerdewľBurkeľErnzerhof exchange
-xBecke88       A.D.Becke 1988 exchange
-xMVS           meta-GGA Made Very Simple exchange
-xChachiyo      T.Chachiyo and H.Chachiyo exchange


[x] Post SCF:
-FORCE          Compute forces acting on nuclei
-OPT            Request geometry optimization
-MP2            Request MP2 energy calculations
-MECP=INT,INT   Request MECP between two spin multiplicities
-EXCITE         Request excited state calculations
-QMD            Request quantum molecular dynamics simulation


 
[x] SCF Cycle:
-GUESS=DIAG     Use identity density matrix as initial guess (default)
-GUESS=CORE     Use density from core hamiltonian as initial guess
-GUESS=CHECK    Use density from checkpoint as initial guess
-SCFDIIS        Use 4-point DIIS method for convergence (default)
-SCFDIIS3       Use 3-point DIIS method for convergence
-SCFDIIS2       Use 2-point DIIS method for convergence
-SCFDAMP        Use simple weighting method for convergence
-SCFDRAG=REAL   Set SCF drag coefficient between 0 to 1 (default=0.25)
-SCFCONV=REAL   Set SCF convergence threshold (default=1.0E-6)
-SCFMAX=INT     Set maximum number of scf cycle (default=80)
-SCFACC=3STEP   Use increasing integral accuracy in 3 steps (default)
-SCFACC=1STEP   Use fixed integral accuracy
-MAXMEM=INT     Set maximum memory per CPU in Mbyte (default=250)


[x] Grid:
-GRIDSIZE=S     Good enough for a few milli-hartree accuracy
-GRIDSIZE=M     Below milli-hartree (default for energy run)
-GRIDSIZE=L     A few micro hartree (default for optimization)
-GRIDSIZE=XL    Good for testing (96/590 radial/anuglar point)
-GRID=BALLS     Use Becke partition + uniform radius (default)
-GRID=BECKE     Use Becke partition + bragg radius


[x] Checkpoint File:
-LCHECK         Do not perform SCF but load info from checkpoint
-SCHECK         Save checkpoint file at the end (default=no)
-SCHECK=ALL     Save checkpoint file every scf cycle (default=no)
-FCHECK=STR     Set file name for checkpoint (default=checkpoint.txt)
-LDMATRIX       Load density matrix at the beginning (default=no)
-SDMATRIX       Save density matrix at the end (default=no)
-FDMATRIX=STR   Set file name for density matrix (default=dmatrix.txt)


[x] Output:
-DENSITY        Print electron density   volume information
-POTENTIAL      Print electric potential volume information
-GRADOVER43     Gradient over rho^4/3    volume information
-GRADRS         Gradient electron radius volume information
-MOUP=INT       Print spin up mo. volume info (index starts at 1)
-MODN=INT       Print spin dn mo. volume info (index starts at 1)
-VOLCUT=REAL    Set accuracy for computing volume info (default=1.0E-4)
-VOLGRID=INT    Set the number of grid points per angstrom (default=10)
-XSF            Volume info. will be in XSF  format to 'volume.xsf'
-CUBE           Volume info. will be in CUBE format to 'volume.cube'
-GAUSSIAN       Emulate Gaussian output to 'gaussian.log' (for GabEdit)


[x] Parallel Run:
-NCPU=INT       Set the number of CPUs (default=1)
-PREFIX=STR     Set prefix string for the job (default=SQ)


 
[x] Geometry Optimization:
-OPTMAX=INT     Maximum number of iterations (default=30)


[x] Minimum Energy Crossing Point (MECP):
-MECPMAX=INT    Maximum number of iterations (default=30)
-FCHECKA=STR    State A checkpoint file name (default=checkpointA.txt)
-FCHECKB=STR    State B checkpoint file name (default=checkpointB.txt)
-FDMATRIXA=STR  State A density matrix file name (default=dmatrixA.txt)
-FDMATRIXB=STR  State B density matrix file name (default=dmatrixB.txt)
-GAUSSINA=STR   State A Gaussian input file name (excluding .com)
-GAUSSINB=STR   State B Gaussian input file name (excluding .com)
-GAUSSEXE=STR   Gaussian program execution string


[x] External Field:
-EF=EX,EY,EZ    Uniform electric field in AU (default=0.0,0.0,0.0)
                Electric field 1 AU = 51.4220652 Volt/Angstrom


[x] Quantum Molecular Dynamics (QMD):
-INITVEL=STR    Initial velocity from the file in xyz format  (nm/ps)
-INITTEMP=REAL  Initial velocity at random using the temp.   (kelvin)
-KEEPTEMP=REAL  Rescale velocity to maintain the temp. (default=none)
-TRAJ=STR       Set output trajectory file         (default=traj.xyz)
-DT=REAL        Set time step in pico-sec             (default=0.001)
-QMDMAX=INT     Set maximum number of steps           (default=25)
-EFREQ=REAL     Set electric field frequency in THz   (default=0.0)

[x] Some of available functionals from LIBXC:
XC_LDA_C_2D_AMGB
XC_LDA_C_BR78
XC_LDA_C_CHACHIYO
XC_LDA_C_GL
XC_LDA_C_HL
XC_LDA_C_LP_A
XC_LDA_C_LP_B
XC_LDA_C_MCWEENY
XC_LDA_C_ML1
XC_LDA_C_ML2
XC_LDA_C_OB_PW
XC_LDA_C_OB_PZ
XC_LDA_C_OW
XC_LDA_C_OW_LYP
XC_LDA_C_PK09
XC_LDA_C_PW
XC_LDA_C_PW_MOD
XC_LDA_C_PW_RPA
XC_LDA_C_PZ
XC_LDA_C_PZ_MOD
XC_LDA_C_RC04
XC_LDA_C_vBH
XC_LDA_C_VWN
XC_LDA_C_VWN_1
XC_LDA_C_VWN_2
XC_LDA_C_VWN_3
XC_LDA_C_VWN_4
XC_LDA_C_VWN_RPA
XC_LDA_C_XALPHA
XC_LDA_K_LP
XC_LDA_K_TF
XC_LDA_K_ZLP
XC_LDA_X
XC_LDA_X_1D
XC_LDA_X_2D
XC_LDA_X_ERF
XC_LDA_X_RAE
XC_LDA_X_REL
XC_LDA_XC_GDSMFB
XC_LDA_XC_KSDT
XC_LDA_XC_TETER93
XC_GGA_C_AM05
XC_GGA_C_APBE
XC_GGA_C_BCGP
XC_GGA_C_BMK
XC_GGA_C_FT97
XC_GGA_C_GAM
XC_GGA_C_GAPLOC
XC_GGA_C_HCTH_A
XC_GGA_C_LM
XC_GGA_C_LYP
XC_GGA_C_N12
XC_GGA_C_N12_SX
XC_GGA_C_OPTC
XC_GGA_C_OP_B88
XC_GGA_C_OP_PW91
XC_GGA_C_OP_PBE
XC_GGA_C_P86
XC_GGA_C_PBE
XC_GGA_C_PBEFE
XC_GGA_C_PBEINT
XC_GGA_C_PBELOC
XC_GGA_C_PBE_JRGX
XC_GGA_C_PBE_MOL
XC_GGA_C_PBE_SOL
XC_GGA_C_PW91
XC_GGA_C_Q2D
XC_GGA_C_REGTPSS
XC_GGA_C_RGE2
XC_GGA_C_SCAN_E0
XC_GGA_C_SG4
XC_GGA_C_SOGGA11
XC_GGA_C_SOGGA11_X
XC_GGA_C_SPBE
XC_GGA_C_TAU_HCTH
XC_GGA_C_TCA
XC_GGA_C_TM_PBE
XC_GGA_C_TM_LYP
XC_GGA_C_W94
XC_GGA_C_WI0
XC_GGA_C_WI
XC_GGA_C_WL
XC_GGA_C_XPBE
XC_GGA_C_ZPBEINT
XC_GGA_C_ZPBESOL
XC_GGA_C_ZVPBEINT
XC_GGA_C_ZVPBESOL
XC_GGA_K_ABSP1
XC_GGA_K_ABSP2
XC_GGA_K_ABSP3
XC_GGA_K_ABSP4
XC_GGA_K_BALTIN
XC_GGA_K_DK
XC_GGA_K_ERNZERHOF
XC_GGA_K_GE2
XC_GGA_K_GOLDEN
XC_GGA_K_GP85
XC_GGA_K_GR
XC_GGA_K_LIEB
XC_GGA_K_LUDENA
XC_GGA_K_MEYER
XC_GGA_K_OL2
XC_GGA_K_TFVW
XC_GGA_K_VJKS
XC_GGA_K_VSK
XC_GGA_K_VW
XC_GGA_K_YT65
XC_GGA_X_FT97_A
XC_GGA_X_FT97_B
XC_GGA_X_GAM
XC_GGA_X_HERMAN
XC_GGA_X_HJS_B88
XC_GGA_X_HJS_B88_V2
XC_GGA_X_HJS_B97X
XC_GGA_X_HJS_PBE
XC_GGA_X_HJS_PBE_SOL
XC_GGA_X_HTBS
XC_GGA_X_KT1
XC_GGA_X_N12
XC_GGA_X_OL2
XC_GGA_X_SOGGA11
XC_GGA_X_SSB
XC_GGA_X_SSB_D
XC_GGA_X_VMT84_GE
XC_GGA_X_VMT84_PBE
XC_GGA_X_WPBEH
XC_GGA_XC_B97_D
XC_GGA_XC_B97_GGA1
XC_GGA_XC_BEEFVDW
XC_GGA_XC_EDF1
XC_GGA_XC_HCTH_120
XC_GGA_XC_HCTH_147
XC_GGA_XC_HCTH_407
XC_GGA_XC_HCTH_407P
XC_GGA_XC_HCTH_93
XC_GGA_XC_HCTH_P14
XC_GGA_XC_HCTH_P76
XC_GGA_XC_HLE16
XC_GGA_XC_KT1
XC_GGA_XC_KT2
XC_GGA_XC_MOHLYP
XC_GGA_XC_MOHLYP2
XC_GGA_XC_MPWLYP1W
XC_GGA_XC_OBLYP_D
XC_GGA_XC_OPBE_D
XC_GGA_XC_OPWLYP_D
XC_GGA_XC_PBE1W
XC_GGA_XC_PBELYP1W
XC_GGA_XC_TH1
XC_GGA_XC_TH_FL
XC_GGA_XC_XLYP
XC_MGGA_C_B88
XC_MGGA_C_DLDF
XC_MGGA_C_KCIS
XC_MGGA_C_M05
XC_MGGA_C_M05_2X
XC_MGGA_C_M06
XC_MGGA_C_M06_2X
XC_MGGA_C_M06_HF
XC_MGGA_C_M06_L
XC_MGGA_C_PKZB
XC_MGGA_C_REVTPSS
XC_MGGA_C_TPSS
XC_MGGA_C_TPSSLOC
XC_MGGA_X_M11
XC_MGGA_X_M11_L
XC_MGGA_X_MBEEF
XC_MGGA_X_MBEEFVDW
XC_MGGA_X_MK00B
XC_MGGA_X_TM
XC_MGGA_X_VT84
XC_MGGA_XC_B97M_V
XC_MGGA_XC_OTPSS_D
XC_MGGA_XC_TPSSLYP1W