Materials Studio 4.1 Updates - Details

Update 2 (version 4.1.2)

This update provides the following enhancement:

  • Critical license issue with DMol3

Critical license issue with dmol3

This update (4.1.2) addresses a critical license issue with DMol3 which means that DMol3 will stop working after 31 October 2008. Without this patch, DMol3 will generate an error message "This version has expired". The DMol3 QSAR model or dmol3Descriptors will simply fail with no error message. This patch includes the fixes provided in update 1.

Go to the patch download webpage >>

Update 1 (version 4.1.1)

This update provides the following enhancements:

  • Compatibility with DMol3 4.0 energies. More >
  • COSMO for Periodic Systems. More >

 

Compatibility with DMol3 4.0 Energies

The energies in DMol3 4.1 are slightly different from those in 4.0. This update makes it possible to compute energies that are consistent with 4.0 and earlier versions. The change arises because there is a difference in the way that finite-range cutoffs are imposed in the new version. In earlier versions when you specified an atomic cutoff of < 10.0 au, the AO basis sets were truncated but the potential was not. In 4.1 the cutoff is applied to both the basis set and to the potential.

To obtain the same results from 4.1 as you got in 4.0 add the keyword

ms40_compat on

to the input file.

To do this from Materials Visualizer, follow these steps:

  • After you have selected all your input options from the DMol3 Setup tab, Press the Files... button to open the DMol3 Job Files dialog
  • Press the Save Files button. This will save all the files needed to run the job.
  • The files created by the Job Files dialog are saved in a new folder in the current project. Locate the new input file in the Project Explorer and open it by double-clicking on it.
  • Add the keyword ms40_compat on anywhere in the input file. Note that the keyword is case insensitive and you may insert any number of blank spaces. You should not use tab characters, however.
  • Save changes to the file by selecting File | Save .
  • Click the Run button on the Job Files dialog.

 

COSMO for Periodic Systems

In DMol3 4.1 the COSMO solvation model was extended to include periodic systems making it possible, for example, to study surface corrosion in a simulated solvent. In 4.1, the forces were unfortunately not computed correctly, so geometry optimizations often failed. This update provides a version that correctly performs COSMO geometry optimizations for periodic cases. It is not necessary to edit the input file – simply launch the job from Materials Visualizer.

All Materials Studio 4.1 Updates