Version 3.6; Last update 2019/05/21; Accessed 2019/05/27

examples/CDFT.txt

@@ -0,0 +1,65 @@
+ Note: the E(HOMO) of TCE used for evaluating nucleophilicity index is the value evaluated at B3LYP/6-31G* level
+
+ Hirshfeld charges, condensed Fukui functions and condensed dual descriptors
+ Units used below are "e" (elementary charge)
+     Atom     q(N)    q(N+1)   q(N-1)     f-       f+       f0      CDD
+     1(C )  -0.0587  -0.1185   0.0852   0.1439   0.0598   0.1018  -0.0841
+     2(C )  -0.0390  -0.1674   0.0268   0.0658   0.1284   0.0971   0.0626
+     3(C )  -0.0597  -0.1873   0.0319   0.0916   0.1276   0.1096   0.0360
+     4(C )   0.0737   0.0216   0.1739   0.1001   0.0522   0.0762  -0.0480
+     5(C )  -0.0731  -0.1956   0.0090   0.0821   0.1225   0.1023   0.0404
+     6(C )  -0.0415  -0.1730   0.0336   0.0751   0.1315   0.1033   0.0563
+     7(H )   0.0417  -0.0048   0.0993   0.0576   0.0464   0.0520  -0.0112
+     8(H )   0.0450  -0.0193   0.0904   0.0455   0.0642   0.0548   0.0187
+     9(H )   0.0473  -0.0160   0.0953   0.0480   0.0633   0.0557   0.0153
+    10(H )   0.0387  -0.0230   0.0854   0.0467   0.0617   0.0542   0.0150
+    11(H )   0.0444  -0.0207   0.0914   0.0470   0.0651   0.0561   0.0181
+    12(O )  -0.1977  -0.2443  -0.0517   0.1460   0.0465   0.0963  -0.0995
+    13(H )   0.1789   0.1482   0.2294   0.0505   0.0307   0.0406  -0.0197
+
+ Condensed local electrophilicity/nucleophilicity index (e*eV)
+     Atom              Electrophilicity          Nucleophilicity
+     1(C )                  0.02576                  0.45535
+     2(C )                  0.05533                  0.20827
+     3(C )                  0.05496                  0.28982
+     4(C )                  0.02249                  0.31688
+     5(C )                  0.05280                  0.25977
+     6(C )                  0.05665                  0.23773
+     7(H )                  0.02001                  0.18234
+     8(H )                  0.02767                  0.14394
+     9(H )                  0.02729                  0.15195
+    10(H )                  0.02659                  0.14779
+    11(H )                  0.02807                  0.14875
+    12(O )                  0.02005                  0.46203
+    13(H )                  0.01325                  0.15965
+
+ Condensed local softnesses (Hartree*e) and relative electrophilicity/nucleophilicity (dimensionless)
+     Atom         s-          s+          s0        s+/s-       s-/s+
+     1(C )      0.3761      0.1562      0.2661      0.4154      2.4076
+     2(C )      0.1720      0.3356      0.2538      1.9510      0.5126
+     3(C )      0.2393      0.3333      0.2863      1.3926      0.7181
+     4(C )      0.2617      0.1364      0.1990      0.5211      1.9190
+     5(C )      0.2145      0.3202      0.2674      1.4925      0.6700
+     6(C )      0.1963      0.3436      0.2700      1.7500      0.5714
+     7(H )      0.1506      0.1213      0.1360      0.8057      1.2412
+     8(H )      0.1189      0.1678      0.1433      1.4116      0.7084
+     9(H )      0.1255      0.1655      0.1455      1.3187      0.7583
+    10(H )      0.1221      0.1612      0.1416      1.3211      0.7570
+    11(H )      0.1228      0.1702      0.1465      1.3858      0.7216
+    12(O )      0.3816      0.1216      0.2516      0.3186      3.1384
+    13(H )      0.1319      0.0804      0.1061      0.6094      1.6409
+
+ E(N):     -307.464860 Hartree
+ E(N+1):   -307.383614 Hartree
+ E(N-1):   -307.163438 Hartree
+ E_HOMO(N):     -0.218913 Hartree,   -5.9569 eV
+ E_HOMO(N+1):    0.161297 Hartree,    4.3891 eV
+ E_HOMO(N-1):   -0.464864 Hartree,  -12.6496 eV
+ Vertical IP:    0.301421 Hartree,    8.2021 eV
+ Vertical EA:   -0.081246 Hartree,   -2.2108 eV
+ Mulliken electronegativity:     0.110088 Hartree,    2.9956 eV
+ Chemical potential:            -0.110088 Hartree,   -2.9956 eV
+ Hardness (=fundamental gap):    0.382667 Hartree,   10.4129 eV
+ Softness:    2.613235 Hartree^-1,    0.0960 eV^-1
+ Electrophilicity index:    0.015835 Hartree,    0.4309 eV
+ Nucleophilicity index:     0.116285 Hartree,    3.1643 eV

examples/phenol.xyz

@@ -0,0 +1,15 @@
+    13
+Optimized at B3LYP/6-31G* level
+C       0.02082100     -1.85733400      0.00000000
+C       1.22048400     -1.14011500      0.00000000
+C       1.21812200      0.25309000      0.00000000
+C       0.00000000      0.94117500      0.00000000
+C      -1.20625800      0.23245100      0.00000000
+C      -1.18949000     -1.16312800      0.00000000
+H       0.03003900     -2.94340800      0.00000000
+H       2.16996900     -1.66955400      0.00000000
+H       2.14242000      0.82231900      0.00000000
+H      -2.15282600      0.77102800      0.00000000
+H      -2.13099000     -1.70650600      0.00000000
+O       0.05161500      2.30900800      0.00000000
+H      -0.85360600      2.65722900      0.00000000

examples/scripts/showcub.vmd

@@ -0,0 +1,91 @@
+#This script is used to draw isosurface map of cube files generated by Multiwfn
+#Written by Tian Lu ([email protected]), 2019-May-18
+
+proc cub {filename {isoval 0.05}} {
+#default material
+set mater Glossy
+
+color Display Background white
+display depthcue off
+display rendermode GLSL
+axes location Off
+color Name C tan
+color change rgb tan 0.700000 0.560000 0.360000
+material change mirror Opaque 0.15
+material change outline Opaque 4.000000
+material change outlinewidth Opaque 0.5
+material change ambient Glossy 0.1
+material change diffuse Glossy 0.600000
+material change opacity Glossy 0.75
+material change shininess Glossy 1.0
+light 3 on
+
+foreach i [molinfo list] {
+mol delete $i
+}
+
+mol new $filename.cub
+mol modstyle 0 top CPK 0.800000 0.300000 22.000000 22.000000
+mol addrep top
+mol modstyle 1 top Isosurface $isoval 0 0 0 1 1
+mol modcolor 1 top ColorID 12
+mol modmaterial 1 top $mater
+mol addrep top
+mol modstyle 2 top Isosurface -$isoval 0 0 0 1 1
+mol modcolor 2 top ColorID 22
+mol modmaterial 2 top $mater
+display distance -8.0
+display height 10
+}
+
+proc cubiso {isoval} {
+mol modstyle 1 top Isosurface $isoval 0 0 0 1 1
+mol modstyle 2 top Isosurface -$isoval 0 0 0 1 1
+}
+
+proc cub2 {filename1 filename2 {isoval 0.05}} {
+#default material
+set mater Glossy
+
+color Display Background white
+display depthcue off
+display rendermode GLSL
+axes location Off
+color Name C tan
+color change rgb tan 0.700000 0.560000 0.360000
+material change mirror Opaque 0.15
+material change outline Opaque 4.000000
+material change outlinewidth Opaque 0.5
+material change ambient Glossy 0.1
+material change diffuse Glossy 0.600000
+material change opacity Glossy 0.75
+material change shininess Glossy 1.0
+light 3 on
+
+foreach i [molinfo list] {
+mol delete $i
+}
+
+mol new $filename1.cub
+mol modstyle 0 top CPK 0.800000 0.300000 22.000000 22.000000
+mol addrep top
+mol modstyle 1 top Isosurface $isoval 0 0 0 1 1
+mol modcolor 1 top ColorID 12
+mol modmaterial 1 top $mater
+
+mol new $filename2.cub
+mol modstyle 0 top CPK 0.800000 0.300000 22.000000 22.000000
+mol addrep top
+mol modstyle 1 top Isosurface $isoval 0 0 0 1 1
+mol modcolor 1 top ColorID 22
+mol modmaterial 1 top $mater
+
+display distance -8.0
+display height 10
+}
+
+proc cub2iso {isoval} {
+foreach i [molinfo list] {
+mol modstyle 1 $i Isosurface $isoval 0 0 0 1 1
+}
+}

settings.ini

@@ -1,4 +1,4 @@
-// This file store parameters used by Multiwfn and can be modified by user. If this file is missing, Multiwfn will use default parameters.
+// 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 comment, 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.
 
@@ -64,7 +64,7 @@
   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 // Format for outputting graph file; ps/eps/pdf/wmf/gif/tiff/bmp/svg; png
+  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
@@ -74,7 +74,7 @@
   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
   inowhiteblack= 0 // If set to 1, when plotting color-filled map, the regions where the value is higher than and lower than the color scale will not be colored as white and black, respectively; 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; [0,1] float; 0.1,1.0,0.1
+  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
   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.
@@ -83,8 +83,8 @@
 //Below are the parameters about system environment
   nthreads= 4 //How many threads are used in parallel mode, if equals 1, parallel mode will be disabled; [1,inf) integer; 4
   ompstacksize= 100000000 //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; 100000000
-  gaupath= "/sob/g16/g16" //The path of Gaussian executable file (not the GUI interface such as g16w.exe), quotation marks are needed!
-  cubegenpath= "/sob/g16/cubegen.exe" //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.
+  gaupath= "/sob/g09/g09" //The path of Gaussian executable file (not the GUI interface such as g16w.exe), quotation marks are needed!
+  cubegenpath= "/sob/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.
   formchkpath= "/sob/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.
   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
@@ -93,4 +93,4 @@
   ispecial= 0 // Sob only knows. 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= c:\t.fch
+lastfile= D:\CM\my_program\Multiwfn\examples\excit\NH2_C8_NO2\NH2_C8_NO2.fchk

src/0123dim.f90

@@ -101,7 +101,7 @@ subroutine study1dim
 use function
 use plot
 implicit real*8 (a-h,o-z)
-character c200tmp*200,c400tmp*400,filename_tmp*200
+character :: c200tmp*200,c400tmp*400,filename_tmp*200,graphformat_old*4
 
 !Clean custom operation setting (global)that possibly defined by other modules
 ncustommap=0
@@ -338,17 +338,19 @@ subroutine study1dim
 curveymax=maxval(curvey)+exty
 steplabx=maxval(curvex)/10
 steplaby=exty
-i=-1
+graphformat_old=graphformat
+isel=-1
 
 do while(.true.)
-	if (isilent==0.and.i==-1) then
+	if (isilent==0.and.isel==-1) then
 		if (atomr1==atomr2) then !The line was defined by two terminal, so do not plot circles to highlight atoms
 			call drawcurve(curvex,curvey,npointcurve,0D0,maxval(curvex),steplabx,curveymin,curveymax,steplaby,"show")
 		else !The line was defined by two atoms, plot circles to highlight atoms
 			call drawcurve(curvex,curvey,npointcurve,0D0,maxval(curvex),steplabx,curveymin,curveymax,steplaby,"show",atomr1,atomr2)
 		end if
 	end if
-	write(*,*)
+    write(*,*)
+	write(*,*) "-2 Set format of exported image file, current: "//graphformat
 	write(*,*) "-1 Show the graph again"
 	write(*,*) "0 Return to main menu"
 	write(*,*) "1 Save the graph to a file in current folder"
@@ -368,19 +370,22 @@ subroutine study1dim
 	if (ilenunit1D==2) write(*,*) "11 Change length unit of the graph to Bohr"
 	write(*,"(a,i3)") " 12 Set width of curve line, current:",icurvethick
 
-	read(*,*) i
-	if (i==-1) then
+	read(*,*) isel
+    if (isel==-2) then
+        call setgraphformat
+	else if (isel==-1) then
 		cycle
-	else if (i==0) then
+	else if (isel==0) then
+        graphformat=graphformat_old
 		exit
-	else if (i==1) then
+	else if (isel==1) then
 		if (atomr1==atomr2) then
 			call drawcurve(curvex,curvey,npointcurve,0D0,maxval(curvex),steplabx,curveymin,curveymax,steplaby,"save")
 		else
 			call drawcurve(curvex,curvey,npointcurve,0D0,maxval(curvex),steplabx,curveymin,curveymax,steplaby,"save",atomr1,atomr2)
 		end if
 		write(*,"(a,a,a)") " The graph have been saved to ",trim(graphformat)," format file with ""DISLIN"" prefix in current directory"
-	else if (i==2) then		
+	else if (isel==2) then		
 		open(10,file="line.txt",status="replace")
 		do ipt=1,npointcurve  !Output result to file
 			rnowx=orgx1D+(ipt-1)*transx
@@ -392,25 +397,25 @@ subroutine study1dim
 		write(*,*) "Data have been exported to line.txt in current folder"
 		write(*,"(a)") " Unit is Angstrom. The first three columns are actual coordinates, the fourth column &
 		is X position in the curve graph, the fifth column is function value"
-	else if (i==3) then
+	else if (isel==3) then
 		if (ilog10y==0) then
 			write(*,*) "Input minimum and maximum value of Y axis, e.g. -0.1,2"
 		else if (ilog10y==1) then
 			write(*,*) "Input minimum and maximum value of Y axis, e.g. -1,5 means from 10^-1 to 10^5"
 		end if
 		read(*,*) curveymin,curveymax
-	else if (i==4) then
+	else if (isel==4) then
 		if (icurve_vertlinex==0) then
 			write(*,*) "Input X position in Bohr, e.g. 1.78"
 			read(*,*) curve_vertlinex
 			icurve_vertlinex=1
 		else
 			icurve_vertlinex=0
 		end if
-	else if (i==5) then
+	else if (isel==5) then
 		write(*,*) "Input the ratio value, e.g. 0.6"
 		read(*,*) curvexyratio
-	else if (i==6) then
+	else if (isel==6) then
 		numlocmin=0
 		numlocmax=0
 		do ipt=2,npointcurve-1
@@ -435,7 +440,7 @@ is X position in the curve graph, the fifth column is function value"
 			end if
 		end do
 		write(*,"(' Totally found',i5,' minima,',i5,' maxima')") numlocmin,numlocmax
-	else if (i==7) then
+	else if (isel==7) then
 		write(*,*) "Input a value, e.g. 0.4"
 		read(*,*) specvalue
 		numfind=0
@@ -450,7 +455,7 @@ is X position in the curve graph, the fifth column is function value"
 			end if
 		end do
 		if (numfind==0) write(*,*) "Found nothing"
-	else if (i==8) then
+	else if (isel==8) then
 		if (ilog10y==1) then
 			ilog10y=0
 			!Recover default limit
@@ -461,10 +466,10 @@ is X position in the curve graph, the fifth column is function value"
 			write(*,*) "Input minimum and maximum value of Y axis, e.g. -1,5 means from 10^-1 to 10^5"
 			read(*,*) curveymin,curveymax
 		end if
-	else if (i==9) then
+	else if (isel==9) then
 		write(*,*) "Use which color?"
 		call selcolor(iclrcurve)
-	else if (i==10) then
+	else if (isel==10) then
 		if (ilog10y==0) then 
 			write(*,*) "Input the step size between the labels in X and Y axes, respectively"
 			write(*,*) "e.g. 1.5,20"
@@ -473,13 +478,13 @@ is X position in the curve graph, the fifth column is function value"
 			write(*,*) "Input the step size between the labels in X axis, e.g. 1.5"
 			read(*,*) steplabx
 		end if
-	else if (i==11) then
+	else if (isel==11) then
 		if (ilenunit1D==1) then
 			ilenunit1D=2 !Angstrom
 		else if (ilenunit1D==2) then
 			ilenunit1D=1 !Bohr
 		end if
-	else if (i==12) then
+	else if (isel==12) then
 		write(*,*) "Input line width, e.g. 5"
 		read(*,*) icurvethick
 	end if
@@ -2257,14 +2262,14 @@ subroutine setcontour
 			end do
 		end if
 	else if (isel==6) then
-		write(*,*) "Input filename for exporting current setting, e.g. C:\ltwd.txt"
+		write(*,*) "Input file path for exporting current setting, e.g. C:\ltwd.txt"
 		read(*,*) outfilename
 		open(10,file=outfilename)
 		write(10,"(f19.8)") (ctrval(i),i=1,ncontour)
 		close(10)
 		write(*,"(a,a)") " Contour setting has been saved to ",trim(outfilename)
 	else if (isel==7) then
-		write(*,*) "Input filename, e.g. C:\ctr.txt"
+		write(*,*) "Input file path, e.g. C:\ctr.txt"
 		do while(.true.)
 			read(*,"(a)") extctrsetting
 			inquire(file=extctrsetting,exist=alive)