M. Pernpointner, L. Visscher and A. B. Trofimov. Four-component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects. J. Chem. Theory Comput. (2017) submitted.
Reference: M. Denis, M. Nørby, H. J. Aa . Jensen, A. S. P. Gomes, M. K. Nayak, S. Knecht, and T. Fleig. Theoretical study on ThF+, a prospective system in search of time-reversal violation.New J. Phys., 17:043005, 2015
Functional derivatives using automatic differentiation (XCFun)
New visualization options
RKBIMP: MO-coefficients generated using restricted kinetic balance (RKB) can be extended by their unrestricted kinetic balance (UKB) complement, thus providing magnetic balance for response calculations involving external magnetic fields
New and improved 2c Hamiltonian schemes
New build system and infrastructure
New compilation scheme: configure replaced by CMake mechanism
New pam script (python)
Alternative launcher: wrapper.py (python)
New testing framework based on python (runscript)
Many static allocation calls replaced by dynamic allocation; in practice this means that you may need less WORK array memory and/or more space for dynamic allocation compared to DIRAC10.