Prism
Prism is an open-source Python3-based efficient implementation of Multireference Algebraic Diagrammatic Construction (MR-ADC) theories for simulating spectroscopic properties. I am the main developer of this spin-adapted code, and I implemented the CVS-IP-MR-ADC formulation to simulate X-ray Photoelectron Spectra (XPS). Detailedly, my contribution includes the interface with PySCF to obtain the multiconfigurational reference wave function, integrals, and reduced density matrices. I also implemented the spin-adapted partially contracted n-electron valence state perturbation (pc-NEVPT2) theory, in which amplitudes are required in MR-ADC calculations. Finally, I implemented the spin-adapted CVS-IP-MR- ADC(2) and CVS-IP-MR-ADC(2)-X method. I also contributed to the documentation and examples of Prism.
SecondQuantizationAlgebra+
SQA is an open-source Python-based code generator originally developed by Eric Neuscamman to automate algebraic operations in second quantization theory. The Sokolov Group applied and developed tools for this code to generate all equations utilized in MR-ADC methods. Recently, we started to distribute this as an extended version called SQA+. During the development of the spin-free CVS-IP-MR-ADC, I developed the spin-integrated formulations of MR-ADC operators and the automation of the spin-adaptation procedure. I also developed tools that allow the core-valence separation (CVS) approach automation for MR-ADC equations. In addition, I contributed to the documentation and examples of SQA+.
isGAMESS
isGAMESS is an open-source Python code fully developed by me during my graduation to automate the Inner-Shell Multiconfigurational Self-Consistent (IS-MCSCF) method in GAMESS. It manages the double- loop variational procedure, which optimizes core and valence orbitals of the active space in different MCSCF calculations. isGAMESS also includes features to automate post-calculations using dynamic electronic correlation methods, such as MRCI and MRMP.