English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
  Local TagsRelease HistoryDetailsSummary

Released
Journal Article

Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies

MPS-Authors
/persons/resource/persons237785

Dutta,  Achintya Kumar
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

/persons/resource/persons216825

Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

/persons/resource/persons216815

Izsák,  Róbert
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Dutta, A. K., Nooijen, M., Neese, F., & Izsák, R. (2018). Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation, 14(1), 72-91. doi:10.1021/acs.jctc.7b00802.


Cite as: https://hdl.handle.net/21.11116/0000-0007-7127-E
Abstract
The newly developed back transformed pair natural orbital based similarity transformed equation of motion (bt-STEOM) method at the coupled cluster singles and doubles level (CCSD) is combined with an appropriate modification of our earlier active space selection scheme for STEOM. The resulting method is benchmarked for valence, Rydberg, and charge transfer excited states of Thiel’s test set and other test systems. The bt-PNO-STEOM-CCSD method gives very similar results to canonical STEOM-CCSD for both singlet and triplet excited states. It performs in a balanced manner for all these types of excited states, while the EOM-CCSD method performs especially well for Rydberg excited states and the CC2 method excels at obtaining accurate results for valence excited states. Both EOM-CCSD and CC2 perform worse than bt-PNO-STEOM-CCSD for charge transfer states for the test cases studied.