PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

Simple item page
dc.contributor.authorSibaev, M.
dc.contributor.authorCrittenden, D.L.
dc.date.accessioned2019-09-23T19:57:29Z
dc.date.available2019-09-23T19:57:29Z
dc.date.issued2016en
dc.description.abstractThe PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).en
dc.identifier.citationSibaev, M., Crittenden, D.L. (2016) PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra. Computer Physics Communications, (early access online).en
dc.identifier.doihttps://doi.org/10.1016/j.cpc.2016.02.026
dc.identifier.urihttp://hdl.handle.net/10092/17253
dc.language.isoen
dc.publisherUniversity of Canterbury. Chemistryen
dc.rights.urihttps://hdl.handle.net/10092/17651
dc.subjectvibrational configuration interactionen
dc.subjectCoriolis couplingen
dc.subjectinfrared spectroscopyen
dc.subjectnormal mode expansionen
dc.subjectsextic force fielden
dc.subjectexcitation orderen
dc.subjectsparse matrixen
dc.subject.anzsrcField of Research::03 - Chemical Sciencesen
dc.titlePyVCI: A flexible open-source code for calculating accurate molecular infrared spectraen
dc.typeJournal Articleen
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
12660604_PyVCI.pdf
Size:
425.08 KB
Format:
Adobe Portable Document Format
Download
Collections
Science: Journal Articles