settings.ini

// This file stores parameters used by Multiwfn and can be modified by user. If this file is missing, Multiwfn will use default parameters.
// Texts followed by "//" are comments, those after the first semicolon are allowed options or valid data range, the content after the second semicolon is default value.
// Before and after each value a space is needed, don't insert any space between variable name and equal sign.


//Below are the parameters that can affect calculation results
  iuserfunc= 0 // Determine which user defined function to be used, see the end of section 2.7 of the manual for detail. You can also use option 2 in main function 1000 to set this parameter; (-inf,inf) integer; 0
  refxyz= 0,0,0 // The X Y and Z coordinates of reference point for calculating exchange-correlation density, correlation hole, correlation factor and source function, the unit is Bohr. You can also set the value in main function 1000 (not documented); (-inf,inf) float; 0,0,0
  iDFTxcsel= 84 // Used to select DFT exchange-correlation functional for user-defined function 1000 and 1100, see Section 2.7 of the manual for explanation; [0,inf) integer; 84
  iKEDsel= 0 // Used to select kinetic energy density for user-defined function 1200, see Section 2.7 of the manual for explanation; [0,inf) integer; 0
  uservar= 0 // User-defined variable; (-inf,inf) float; 0
  uservar2= 0 // User-defined variable 2; (-inf,inf) float; 0
  ivdwprobe= 6 // Element index of probe atom of vdW potential, e.g. 6 means carbon; [1,103] integer; 6
  paircorrtype= 3 // Determine which type of correlation effect will be taken into consideration in calculation of exchange-correlation density, correlation hole and correlation factor, 1=Only exchange part, 2=Only Coulomb part, 3=Both exchange and Coulomb parts; 1/2/3; 3
  pairfunctype= 1 // Determine which function and which spin will be calculated by real space function 17, see corresponding description in Section 2.6 for detail. =1/2: correlation hole for alpha/beta electrons. =4/5: correlation factor for alpha/beta electrons. =7/8: Exchange-correlation density for alpha/beta electrons. =10/11/12: Pair density for alpha/beta/total pair; 1/2/4/5/7/8/10/11/12; 1
  iautointgrid= 1 // 0/1= Disable/enable Multiwfn to change radpot and sphpot value in certain function adaptively to get good balance between accuracy and cost; 0/1; 1
  radpot= 75 // Number of points for Becke numerical quadrature in radial; [1,inf) integer; 75
  sphpot= 434 // Number of points for Becke numerical quadrature on spherical surface; 110/170/230/266/302/434/590/770/974/1454/1730/2030/2354/2702/3074/3470/3890/4334/4802/5294/5810 (230&266 is problematic in some cases); 434
  radcut= 10 // Unit is Bohr. For saving time in Becke's numerical quadrature, discarding all the points if the distance between which and reference atom is larger than radcut. If radcut=0, no points will be discarded. Generally default value is safe; [0,inf) float; 10
  expcutoff= -40 // When evaluating exp(x) term, if x is more negative than expcutoff, then this evaluation will be skipped for saving time. You can set it to 1 to disable this threatment; (-inf,inf) float; -40
  expcutoff_PBC= -20 // The same as expcutoff, but used only in the calculation involving periodic system; (-inf,inf) float; -20
  RDG_maxrho= 0.05 // When calculate reduced density gradient, if electron density >= RDG_maxrho, the function value will be set to 100. If RDG_maxrho= 0.0, this option will be disabled; [0,inf) float; 0.05
  RDGprodens_maxrho= 0.1 // The same as RDG_maxrho, but for the one with promolecule approximation; [0,inf) float; 0.1
  ELF_addminimal= 1 // If add a minial value(1D-5) to D(r) for fixing the drawback in the definition of Becke's ELF; 0/1=No/Yes; 1
  ELFLOL_type= 0 // =0: Use ELF/LOL defined by Becke, =1 Use ELF/LOL defined by Tsirelson, =2 Use special ELF/LOL definition (see manual) =3: Only get D/D0 term of ELF; 0/1/2/3; 0
  iALIEdecomp= 0 // If =1, output contribution of each occupied orbital to total average local ionization energy in main function 1; 0/1; 0
  srcfuncmode= 1 // The mode of source function, see description of source function in Multiwfn manual; 1/2; 1
  atomdenscut= 1 // During the RDG analyses with promolecular approximation, if the distance between current point and an atom is longer than cutoff value, the atom will be ignored to reduce time consuming. =1/2/3/4: if larger than 2.5/2.2/1.8/1.5 times of atomic vdW radius then the atom will be ignored, so 1 and 4 are the most accurate and inaccurate one, respectively. =0 Don't employ the cutoff treatment; 0/1/2/3; 1
  aug1D= 1.5 // Default extension distance (in Bohr) for calculating function value in a line; (0,inf) float; 1.5
  aug2D= 4.5 // Default extension distance(in Bohr) for calculating function value in a plane; (0,inf) float; 4.5
  aug3D= 6.0 // Default extension distance (in Bohr) for calculating function value in a spatial scope. This also applies to main function 0; (0,inf) float; 6.0
  num1Dpoints= 3000 // The number of points for plotting function in a line, DOS and spectrum, if the property selected is total ESP, the value will be divided by 6 automatically to reduce computational time; [1,inf) integer; 3000
  nprevorbgrid= 120000 // The number of points to be calculated for previewing orbitals in main function 0; [1,inf) integer; 120000
  bndordthres= 0.05 // Threshold for outputting bond order; [0,inf) float; 0.05
  compthres= 0.5 // Threshold for printing orbital composition in main function 8, unit is %; [0,inf) float; 0.5
  compthresCDA= 1 // Similar to compthres, but this parameter applies to CDA module; [0,inf) float; 1
  iCDAcomp= 1 // Method of calculating composition of fragment orbitals in complex orbitals in CDA analysis. 1: Mulliken, 2: SCPA; 1/2; 1
  ispheratm= 1 // If do sphericalization for free atom wavefunctions, 0/1=no/yes; 0/1; 1
  laplfac= 1.0 // Multiply electron density Laplacian with this value; (-inf,inf) float; 1.0
  ipolarpara= 0 // If equals 1, spin polarization parameter function will be used instead of spin density; 0/1; 0
  ishowchgtrans= 0 // =1: Show charge transfer between atoms in atomic dipole moment correction (ADC) process (e.g. ADCH) or in CM5 type of correction, =0: don't show; 0/1; 0
  uESEinp= 0 // =1: Generate input file of uESE/xESE code after calculating CM5 charges; =0: Do not generate
  SpherIVgroup= 0 // Determine how to generate and sphericalize wavefunction of atoms in IV main group, =0: Use sp3 configuration =1: Use s2p2 configuration then rotate and duplicate occupied orbital, then equipartition occupation number. If you use "atomwfn" folder to store calculated atomic wavefunctions, don't forget to recalculate them!; 0/1; 0
  MCvolmethod= 2 // Definition of molecular volume, the value will be evaluated by Monte Carlo method. =1: Superposition of vdW sphere of atoms, =2: Encompassed by certain isosurface of density; 1/2; 2
  readEDF= 1 // If read EDF field in the wfx file produced by Gaussian to represent inner core density. 0=Don't read, 1=Read; 0/1; 1
  isupplyEDF= 2 // Control how to supply EDF field for the input file containing GTF information, of course this option is only relevant when pseudopotential basis set was involved (For .wfx file, this option is only meaningful when EDF field is not presented, or it is presented but readEDF is set to zero). =0: Don't supply EDF field, =1: Read EDF field from atomic .wfx files produced by Gaussian, =2: Supply EDF field from built-in EDF library (edflib.f90); integer; 2
  idelvirorb= 1 // =1: At some stages automatically delete virtual orbitals higher than LUMO+10 to speed up calculation of real space functions, =0: don't delete any orbital automatically; 0/1; 1
  ifchprog= 1 // =1: The .fch/fchk was produced by Gaussian, PSI4 or Q-Chem, =2: The file was produced by very old version of Q-Chem; 1/2; 1
  ishowptESP= 1 // =1: Also show electrostatic potential when showing real space functions at a given point (or at a critical point), =0 Don't show it for saving computational time; 0/1; 1
  imolsurparmode= 1 // =1: Use Voronoi-like partition of molecular surface, =2: Partition the molecular surface based on square root of Bondi atomic vdW radius; 1/2; 1
  steric_addminimal= 0.0001 // Add which value to the electron density terms in the expression of steric potential, force and charge; (-inf,inf) float; 0.0001
  steric_potcutrho= 0 // If electron density at a point is lower than this value, then steric potential will be set to a constant "steric_potcons", and steric charge will be 0. This value has different meaning for damped form of Steric potential/force, see manual; [0,inf) float; 0.0
  steric_potcons= 0 // See above; (-inf,inf) float; 0.0
  NICSnptlim= 8000 // In option 4 of main function 200, the maximal number of atoms+Bq in each Gaussian NMR task; [1,inf); 8000
  iplaneextdata= 0 // In plane map plotting module (main function 4), if directly loading data from external file instead of calculating them by Multiwfn. 0=No, 1=Yes; 0/1; 0
  igenP= 1 // =1: Generate or load density matrix when loading .mwfn/.fch/.molden/.gms files. =0: Don't do this for saving memory, but some functions will not work; 0/1; 1
  iloadasCart= 0 // Convert spherical harmonic type of basis functions (if any) to Cartesian type when loading .mwfn/.fch/.molden file; 0/1; 0
  iloadGaugeom= 1 // =1: If Gaussian output file is used as input file, try to load final geometry and number of electrons. Input orientation is loaded preferred over standard orientation. =2: The same as 1, but always load standard orientation. =0: Do not load any information; 0/1/2; 1
  iloadORCAgeom= 1 // =1: If ORCA output file is used as input file, try to load final geometry and number of electrons. =0: Do not load any information; 0/1; 1
  maxloadexc= 0  // Maximum number of excited states to be recognized and loaded in some electron excitation analysis, 0 means no restriction; [0,inf) integer; 0
  iprintLMOorder= 0  // Control the printing order of LMO composition after performing LMO. 0 means printing in the order of LMO index, 1 means printing in the order of atom and atom pair; 0/1; 0
  iMCBOtype= 0  // Type of printed multi-center bond order. 0: Usual definition, 1: Averaged result of forward order and reverse order of inputted atoms, 2: Taking all permutations into account, see manual; 0/1/2; 0
  ibasinlocmin= 0  // Control behavior of generation of basins. If set to 1, when grid data is found to be non-negative everywhere, minima (repulsors) will be located instead of maxima (attractors); 0/1; 0
  ESPrhoiso= 0 // When calculating ESP grid data by Multiwfn's own code, ESP will be evaluated only for the grid around isosurface of electron density of this value for saving time. If set to 0, this treatment will not be employed; [0,inf) float; 0
  ESPrhonlay= 1  // Number of grid layers for detecting the boundary grids to calculate ESP when ESPrhoiso>0; [0,inf) integer; 1
  PBCnxnynz= 1,1,1 // Maximal number of neighbouring mirrors in X, Y, Z to consider in periodic calculation; [0,inf) integer; 1,1,1
  ifdoPBCxyz= 1,1,1  // If considering periodic boundary condition in X, Y, Z respectively when cell information is provided by input file. 0/1=No/Yes; 0/1; 1,1,1

//Below are the parameters involved in plotting
  plotwinsize3D= 90 // The size of the plotting region for 3D objects in GUI. Decreasing/increasing the value can shrinking/widening the region; [1,inf) integer; 90
  imodlayout= 0 // Modify layout of GUI. =0: Default =1: For Windows version, use different layout in main function 0 to avoid truncation of orbital list. =2: A layout very suitable for 1024*768 resolution (in this case plotwinsize3D does not work); 0/1/2; 0
  symbolsize= 8 // Symbol size for drawing scatter graph; [1,inf) integer; 8
  pleatmlabsize= 50 // Size of atomic labels when plotting plane graph; [1,inf) integer; 50
  disshowlabel= 0.5 // When drawing color-filled/contour/gradient/vector field map, if the distance between an atom nucleus/critical point and the plane of interest is less than this value (bohr), the atom/critical point will be labelled on the graph; [0,inf) float; 0.5
  iatom_on_plane_far= 0 // When showing atom labels in plane map, if also show the labels of the atoms that beyond "disshowlabel" as light face type; 0/1=Yes/No; 0/1; 0
  iatmlabtype= 1 // When showing atom labels in plane map, =1 only plot element symbol, =2 only plot atom index, =3 plot both; 1/2/3; 1
  iatmlabtype3D= 3 // When showing atom labels in 3D map, =1 only plot element symbol, =2 only plot atom index, =3 plot both, =4 Only show index of ghost atoms; 1/2/3/4; 3
  graphformat= png // Default format for outputting graphical file; ps/eps/pdf/wmf/gif/tiff/bmp/svg; png
  graph1Dsize= 1600,1000 // Width and height of outputted graph file for line plotting; [1,inf) integer; 1600,1000
  graph2Dsize= 1500,1200 // Width and height of outputted graph file for 2D plotting. If you want to adjust this value, you'd better ensure that the ratio of of the two values is 5:4, e.g. 3000:2400 and 1000:800; [1,inf) integer; 1500,1200
  graph3Dsize= 2000,2000 // Width and height of outputted graph file for 3D plotting; [1,inf) integer; 2000,2000
  numdigxyz= 2,2,3 // The number of digits after the decimal point of the labels on X, Y and Z axes of plane plots; [0,inf) integer; 2,2,3
  numdiglinexy= 3,3 // Similar to numdigxyz, but for line plots; [0,inf) integer; 3,3
  numdigctr= 3 // The number of digits after the decimal point of label on contour lines; [0,inf) integer; 3
  fillcoloritpxy= 5,5 // The number of interpolation steps between grids in X and Y directions when drawing filled color map, increase it will make the graph prettier but plotting speed will be slow down; [1,inf) integer; 5,5
  itransparent= 0 // If set to 1, in the png file showing 3D object, white color will be regarded as alpha channel (i.e. transparent). While for the image file containing 1D/2D map, white region (except for drawing region) will be transparent; 0/1; 0
  isurfstyle= 2 // Use which style to plot interbasin surface in 3D graph. =1 use a bunch of paths, =2 use solid surface consists of triangle tiles, =3 use solid surface consists of cylinders; 1/2/3; 2
  bondRGB= 0.1,1.0,0.1 // The red, green and blue components of the color of bonds. 0,0,0 corresponds to black, 1,1,1 corresponds to white. If you do not know how to set color properly via RGB components, please consult examples\colorRGB.pdf; [0,1] float; 0.1,1.0,0.1
  atmlabRGB= 0.0,0.0,0.0 // The red, green and blue components of the atomic labels in 3D plot. 0,0,0 corresponds to black, 1,1,1 corresponds to white; [0,1] float; 0.0,0.0,0.0
  CP_RGB= 0.72,0,0.72, 1,0.5,0, 1,1,0, 0,1,0 // RGB color for (3,-3), (3,-1), (3,+1) and (3,+3) type critical points; [0,1] float; 0.72,0,0.72, 1,0.5,0, 1,1,0, 0,1,0
  CP_RGB_2D= 0.7,0.4,0.1, 0,0,1, 1,0.5,0, 0,1,0 // RGB color for (3,-3), (3,-1), (3,+1) and (3,+3) type critical points in plane map; [0,1] float; 0.7,0.4,0.1, 0,0,1, 1,0.5,0, 0,1,0
  isoRGB_same= 0.3,0.75,0.3  // The red, green and blue components of isosurface with same sign as isovalue; [0,1] float; 0.3,0.75,0.3
  isoRGB_oppo= 0.3,0.45,0.9  // The red, green and blue components of isosurface with opposite sign as isovalue; [0,1] float; 0.3,0.45,0.9
  atmcolorfile= none // The path of the file defining the color of atom spheres in 3D plots. "examples\element_color.txt" is a template file, in which red, green and blue components (between 0.0~1.0) are defined for every element, you can alter color for specific element by changing corresponding values. If write "none", default colors will be used.


//Below are the parameters about system environment and running control
  nthreads=  28 // How many threads are used in parallel mode, if equals 1, parallel mode will be disabled; [1,inf) integer; 4
  ompstacksize= 200000000 // For parallel implementation in windows version, this variable sets stacksize for each thread, unit is in Byte. If available memory is insufficient, this value should be decreased. If your task size is huge and crashes during calculation, try to increase ompstacksize. ompstacksize does not affect Linux or Mac OS version, for which you should modify KMP_STACKSIZE environment variable instead; [0,inf) integer; 200000000
  gaupath= "/soft/opt/gaussian/g16/g16" // The path of Gaussian executable file (not the GUI interface such as g16w.exe), quotation marks are needed!
  cubegenpath= "/soft/opt/gaussian/g16/cubegen" // Gaussian cubegen path. If this parameter is set to actual path of cubegen utility of Gaussian, then Multiwfn will automatically invoke cubegen to calculate electrostatic potential in due time to reduce overall computational time.
  cubegendenstype= SCF // The type of density for evaluating electrostatic potential used by cubegen. e.g. SCF, CI, MP2, QCI
  formchkpath= "/soft/opt/gaussian/g16/formchk" // The path of formchk utility in Gaussian folder. Set this to actual path can make Multiwfn be able to directly open .chk file.
  orcapath= "D:\study\orca5\orca.exe" // The path of ORCA executable file, quotation marks are needed!
  orca_2mklpath= "/sob/orca/orca_2mkl" // The path of orca_2mkl utility in ORCA folder. Set this to actual path can make Multiwfn be able to directly open .gbw file.
  isilent= 0 // If pop up graph or GUI interface immediately after calculation of line, plane... is finished or changing plotting parameter. This option is useful for batch processing, so that user needn't to manually close graph or GUI interface that popped up; 0/1; 0
  iESPcode= 2  // Choose internal code for evaluating ESP. 1: Old slow code, 2: Fast code based on libreta; 1/2; 2
  outmedinfo= 0 // Output some intermediate information, mainly for debugging purpose; 0/1; 0
  iwfntmptype= 1 // When atomic wavefunction files are needed to be generated, =1 delete the old "wfntmp" folder (if presents) and then use the newly built "wfntmp" folder, =2 Build and use "wfntmp" folder with different suffix, e.g. wfntmp0001, wfntmp0002... so that you can simultaneously run multiple instances without conflict; 1/2; 1
  iaddprefix= 0 // =1: Add name of inputted file as prefix of exported file =0: Do not add; 0/1; 0
  ispecial= 0 // Sob only knows. For example, 1=For RCY, 2=For shubin's 2nd project, Hirshfeld density as reference, or obtain Renyi entropy, 0/1/2; 0

//The last opened file name (There must be a space line in present file)
lastfile= D:\CM\my_program\Multiwfn\examples\excit\NH2_C8_NO2\NH2_C8_NO2.fchk