ver.4.0.0

README.md

@@ -1,9 +1,15 @@
 <img src="https://raw.githubusercontent.com/zorkzou/Molden2AIM/master/m2a-logo.png" />
 
 # Molden2AIM
-Molden2AIM is a utility program which can be used to creat AIM-WFN and NBO-47 files from a Molden file.
+Molden2AIM is a utility program which can be used to creat AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
 
 ## Recent Changes
+Version 4.0.0 (06/02/2016).
+
+1. Generates WFX file.
+2. Operation of MOLDEN file with cores has been improved through a [Core] segment.
+3. Generates EDF data in the WFX file in the case of ECP or MCP. Simple tight core density function is used at present.
+
 Version 3.3.1 (05/19/2016).
 
 1. Bug fix for MOLPRO's MOLDEN file with ECP.
@@ -33,8 +39,7 @@ Version 3.1.0 (02/25/2015).
 <img src="https://raw.githubusercontent.com/zorkzou/Molden2AIM/master/m2a-loop.png" />
 
 * After the *.47 file being generated, it can calculate the generalized Wiberg bond order indices (GWBO) in MO (see I. Mayer, C.P.L. 97, 270, 1983). In the case of closed-shell system, they are the Mayer bond orders (MBO) in MO.
-
-The WFX format will be supported in the future.
+* It saves AIM's WFX data file, which can be read by [AIMALL](http://aim.tkgristmill.com/), [DensToolKit](https://sites.google.com/site/jmsolanoalt/software/denstoolkit), [Multiwfn](http://multiwfn.codeplex.com/), or [ORBKIT](http://orbkit.github.io/), but you have to correct the "UNKNOWN" terms therein manually before using it. At present, the Electron Density Function (EDF) for ECP/MCP is calculated using a tight core density function (see Eq. 9 in J. Phys. Chem. A 115, 12879, 2011), which may be good for small-core or medium-core ECPs but worse for large-core ECPs. EDF generated by [Gaussian](http://www.gaussian.com/) 09.B01 or higher versions are recommended.
 
 ## Compilation
 
@@ -62,6 +67,28 @@ here `F90` can be `gfortran`, `g95`, `pgf90`, `ifort`, or other FORTRAN90 compil
 
    and then type in the name of the MOLDEN file.
 
+## ECP/MCP
+
+In the case of ECP or MCP, a segment of [Core] should be defined in the MOLDEN file. The format is
+[Core]
+Iatom : Ncore     or
+Element: Ncore
+...
+where Ncore is the number of core electrons replaced by ECP or MCP. Atom/element with Ncore=0 can be ignored.
+
+For example, a cluster with atoms N_1, N_2, N_3, Pt_4, and Pt_5, it can be
+[Core]
+Pt: 60
+N : 2
+2 : 0
+
+This means that the numbers of core electron are 60 in Pt_4 and Pt_5 and 2 in N_1 and N_3. In N_2 the number of core electron is set to 2 but then reset to 0. It is equivalent to
+[Core]
+1 : 2
+3 : 2
+4 : 60
+5 : 60
+
 ## About the Molden file
 
 MOLDEN (or GAB) files generated by the the following programs are fully or partly supported by Molden2AIM at present.