.png){kind=icon}
Return
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy Simulation
.png){kind=icon}
OA
AI
DOI：10.1021/acs.jctc.4c00310.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
We report the development of a novel diagnostic tool, named wave function overlap tool (WFOT), designed to evaluate the overlap between wave functions computed at single-reference [i.e., time-dependent density functional theory or configuration interaction singles (CIS)] and multireference (i.e., CASSCF/CASPT2) electronic structure levels of theory. It relies on truncating the single- and multireference WFs to CIS-like expansions spanning the same configurational space and maximizing the molecular orbital overlap by means of a unitary transformation. To demonstrate the functionality of the tool, we calculate the transient spectrum of acetylacetone by evaluating excited state absorption signals with multireference quality on top of single-reference on-the-fly dynamics simulations. Semiautomatic spectra generation is facilitated by interfacing the tool with the COBRAMM package, which also allows one to use WFOT with several quantum chemistry codes such as Gaussian, NWChem, and OpenMolcas. Other exciting possibilities for the utilization of the code beyond the simulation of transient absorption spectroscopy are eventually discussed.
Keywords:
DOUBLE-EXCITATIONS
CONICAL INTERSECTIONS
EXCITED-STATES
DRESSED TDDFT
DENSITY
ACETYLACETONE
DYNAMICS
CASPT2
RELAXATION
ABSORPTION
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W
Organization
View more organizations
Cited Papers
Physical process and statistical properties of solar irradiance enhancement observed under clouds
.png){kind=icon}
PREAI
ShareSaveShareSaveShareSaveShareSave
View more