What's new in Multiwfn 2.2.1 Revision 1
Dec 15, 2011
- Fixed a bug introduced by Version 2.2.1 (that is Multiwfn crashes during reading the .fch files produced by unrestricted calculation with cartesian basis functions)
- Fixed a bug in the interface for selecting the interbasin surfaces to be generated
- A serious bug in reading the .fch files produced by unrestricted calculation with spherical basis functions is solved
- Merz-Kollmann charge is supported in population module
- Option 10 is added to topology analysis module, this is a small tool used to calculate Shannon aromaticity index
New in Multiwfn 2.2 (Dec 15, 2011)
- A new real space function "Average local ionization energy" is supported
- The function used to calculate molecular VDW volume is improved
- CHELPG method is supported (Option 12 in population analysis module)
- Interbasin surface can be plotted (Option 10 in topology analysis module)
- Interbasin path derived from (3,-1) can be plotted on contour/gradient/vector field map (Option 6 in graph post-process stage)
- Topology analyses for orbital wavefunction, LOL, ELF and laplacian of rho are supported
- A serious bug in calculating ELF/LOL for restricted-open shell system is solved
- Fixed some bugs in reading wfn files
- Option -1 and -2 in main interface have been removed, one can realize the same purpose by setting occupation number of uninterested orbitals to zero via selection 26 and 34 in main function 6.
New in Multiwfn 2.1.2 (Dec 15, 2011)
- Spherical harmonic gauss functions are supported (both for .fch file and NBO plot files), "6D 10F" keywords in Gaussian route section are not required from now on.
- A serious bug in reading NBO .31 file is detected and solved.
- A new function is added to main function 100, used to integrate the overlap of the norm of two specified orbitals in whole space.
New in Multiwfn 2.1.1 (Dec 15, 2011)
- Critical points and paths are allowed to be portrayed on contour/gradient/vector field map.
- The quality of gradient line map is improved, some parameters for drawing gradient lines are controllable now at post-process stage.
- Plane graph type 6 and 7 are combined together. A new plane graph type, namely vector field (with/without contour lines) is supported.
- Multiple contour lines (rather than only one as before) are permitted to be drawn on color-filled map.
- The windows size of GUI is fixed.
- Color and style of positive part and negative part of contour lines can be set by user in "contour line setting" interface.
- A new routine is added used to analyze charge-transfer, see Section 3.17.10 and 3.100.10 of the manual.
New in Multiwfn 2.1 (Dec 15, 2011)
- Topology analysis for electron density is added (Main function 2)! Critical points and bond paths can be easily and quickly searched and visualized, see Section 3.16 and 4.2 in manual for detail.
- Cutoff for evaluation of exponential function is employed. For large system, calculation speed of grid data is faster than previous several times! The cutoff threshold is controlled by "expcutoff" in settings.ini, the default value is very safe.
- A new function is added to main function 100 used to evaluate coordination number of all atoms.
- In subfunction 1 of main function 100, when real space function 15-13 or 16-14 is selected (these combinations are generally used for weak interaction analysis), about 35% computational cost is reduced.
- The default contour line setting for ELF/LOL has been changed to a more proper one.