Volkov, A.; Macchi, P.; Farrugia, L. J.; Gatti, C.; Mallinson, P.;
Richter, T.; Koritsanszky, T. (2006)
See here for details of an upcoming Workshop on XD2006
The most important new features of the program include:
- Calculation of intermolecular interactions. Electrostatic
interactions are calculated from the experimental multipole
moments using the highly accurate EPMM method which eliminates
the serious approximations of the non-overlapping charge density
inherent in the Buckingham expression. Non-electrostatic interactions
are evaluated through atom-atom potential curves which can be
custom-selected. Lattice energy is also computed based on direct
space summation. These features represent an updated and corrected
version of XDINTER.
- New routines to compute the molecular electrostatic potential,
field and field gradients, based on the separated integration of
Slater-type density functions (to be published). All the integrated
properties available for rho(r) are available for the electrostatic
potential as well.
- Scattering factors and wave functions for
atoms up to Z = 109
(including relativistic effects) are now available in the databank.
- Direct interface to existing graphic programs (such as MOLEKEL,
MOLDEN and GaussView03) and crystallographic programs (such as
PLATON and ORTEP). Visualisation of
atomic graphs and interatomic surfaces using WinXD GUI
- The thermal probability density function can be visualized,
including anharmonic components as represented in the Gram-Charlier
- Integration of atomic basins available for both the molecule
in the crystal and the molecule extracted from the crystal.
- Local and basin-integrated Source Function at any point in space.
- Dynamic memory allocation in XDPROP, TOPXD, XDFOUR. Future versions will
have full dynamic allocation in all programs, with no arbitary limitations.
The cost of the XD2006 for new users is:
|Site license for academic institutions
|| US$ 3000
|| US$ 6000
- Current XD users can upgrade to XD2006 at the price of US$ 600
- Users who subscribed after the release of XD version 4.9
(in May 2003) can upgrade at the reduced price of US$ 300
- Any corrections to the XD2006 release will be made available free of charge.