Venus support

Venus is the chemical dynamics software developed by the late Prof. William L. Hase, for which we provide support for some specific features. The licence must be requested in the dedicated page at Texas Tech University, here we provide scientific help for:

  • Venus coupled with Gaussian
  • An external coupling with Gaussian is available. This works in principle with every version of Gaussian you have (being tested only for 03 and 09). It is an external coupling, so it launches Gaussian every step and reads gradients for dynamics. You need a Gaussian licence on your system. Examples can be find in fragmentation of protonated urea ( J. Phys. Chem. A 113, 13853–13862, 2009) and ion-molecule reaction of astrochemical interest ( Astrophys. J. 826, 107, 2016).

  • Venus coupled with MopacMn
  • An internal coupling with Minnesota Mopac (version 50.21) is available. You need to ask for both licences. This version is optimal to study large systems with semi-empirical Hamiltonians (AM1, RM1, PM6 etc ...) and with the possibility of adding dispersion corrections. Examples of its application are in the fragmentation of peptides ( J. Phys. Chem. A 122, 2612-2625,2018) and nucleobases (J. Am. Soc. Mass Spectrom. 30, 2771-2784,2019) or ion-molecule reaction of relatively large systems (J. Phys. Chem. A 122, 869-877,2018).

  • Venus coupled with DFTB+
  • An external coupling between Venus and DFTB+ (version 18.1) software is available. We have applied it to the fragmentation of two thermometer ions (J. Am. Soc. Mass Spectrom. in press) and to the reaction of N with graphene-like surfaces (J. Chem. Phys. 153, 184702, 2020). More applications will likely come.

  • Venus with Quantum Thermal Bath
  • We added the Quantum Thermal Bath method to Venus96 and to Venus/Mopac coupling. At the same time classical Langevin dynamics was added. A first application was done on a simple model system (J. Phys. Chem. A 123, 8542-8551,2019), more will come. Also we are planning to add other methods which include nuclear quantum effects.

    Venus Support Team

    We provide support for different version of the codes. The team is under construction and it is composed by: Riccardo Spezia (CNRS and SU), George Barnes (Siena College, USA), Moumita Majumder (IIT Jodhpur, India) and Xinyou Ma (University of Chicago, USA). Please contact directly us for more information and support.