[交流] 【火大】Gaussian的Cubegen命令中Laplacian选项是bug。原因找到了 已有3人参与

C1CubeGen
C
C     Stand-alone cube generator.  Command line arguments:
C
C     cubegen memory what fchkfile cubefile npts format
C
C     memory   -- dummy, no longer used.  Use GAUSS_MEMDEF to set memory
C                 usage.
C     what     -- "density=type", "spin=type", "alpha=type", "beta=type",
C                 or "potential=type", or "mo=N" for what to evaluate.
C                 "fdensity", "falpha", or "fbeta" for full instead of
C                 frozen-core densities.  AMO or BMO can be used to request
C                 specifically alpha or beta orbitals.
C                 "CurrentDensity=I" for the magnitude of magnetically
C                 induced (giao) current density, where "I" is the applied
C                 magnetic field direction (X,Y,Z).
C                 "ShieldingDensity=IJN" where "I" is the direction of the
C                 applied magnetic field, "J" is the direction of the induced
C                 field (X,Y,Z), and N is the number of the nucleus for
C                 which the shielding density (giao) is to be calculated.
C     fchkfile -- name of formatted checkpoint file.  Default is
C                 test.fchk.
C     cubefile -- name of output cube file.  Default is test.cube.
C     npts     -- number of points per side in the cube.  0 means the
C                 default of 80, -1 means to read the cube specification
C                 from the input stream, -2 for coarse grid, -3 for medium
C                 and -4 for fine grid, -5 to read a list of coordinates
C                 for an arbitrary grid from standard input, -N>5 for N*1.d-3
C     format   -- format of output files -- "h" or "n" for
C                 with/without headers.  Default is with headers for cube
C                 file, without for list of arbitrary points.
C     cubefile2 -- for cube size