Congratulations to Tom, whose latest paper on the DDEC method for assigning charges to atoms from quantum chemistry calculations has just appeared in the Journal of Chemical Theory and Computation:
Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
http://dx.doi.org/10.1021/ct3002199
Code for using the DDEC method that is compatible with a wide range of quantum chemistry packages is available from ddec.sourceforge.net
Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
http://dx.doi.org/10.1021/ct3002199
Code for using the DDEC method that is compatible with a wide range of quantum chemistry packages is available from ddec.sourceforge.net
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