A new series of ISPG articles just published!!!

Congratulations to the ISPG for a new series of super exciting articles!

Lea and Yorick worked (in collaboration with Todd Martínez at Stanford University) on a comparison between the recently developed stochastic-selection ab initio multiple spawning (SSAIMS) and surface hopping for three challenging molecules – cyclopropanone, fulvene, and 1,2-dithiane. A big surprise: SSAIMS can get cheaper than surface hopping while still preserving the accurate AIMS description of nonadiabatic processes! For more information, check out their article here.

Yorick developed a novel strategy for Gaussian selections in AIMS without the need for a user-defined parameter (as it is unfortunately the case in SSAIMS). His Ab Initio Multiple Spawning With Informed Stochastic Selections (AIMSWISS) strategy offers a very cheap approach to multiple spawning! More information can be found here.

Emanuele and Antonio highlighted a dramatic flaw of the electronic-structure method called ADC(2) when studying carbonyl-containing molecules – quite a common functional group in atmospheric volatile organic compounds! They rationalized this issue using high-level electronic structure methods (XMS-CASPT2). If you need to use ADC(2) for this type of molecules, you may want to have a look at their article.

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