Molecular simulation and quantum chemistry software is an integral part of chemistry and chemical biology, and has been broadly adopted by academic researchers and industry scientists. Next generation scientific breakthroughs that utilize chemical software will be enabled by the deployment of state of the art theoretical models and algorithms that are translated into a sustainable software framework rapidly implemented on emergent high performance computing platforms. Advanced potential energy surfaces, defined as classical or quantum mechanical treatments beyond widely available classical fixed charge pairwise-additive force fields, are encountering software-related obstacles that inhibit their application to grand challenge chemistry problems: computational cost of the theoretical models, lack of innovation in approximate polarizable models and algorithms that can mitigate the cost, limited dissemination to a broad range of community codes, under-developed software interfaces between theoretical models, and lagging quality software implementations on HPC architectures and newer GPU and multicore hardware. We propose to invite a broad cross section of the computational chemistry software community involved in chemical and biochemical applications, force field development, electronic structure methods, molecular dynamics algorithms, and software engineering and computer science experts, to discuss how to directly tackle these software obstacles.