## ACS Fall 2021 – Orbital Models In Electronic Structure Theory Symposium

### August 22, 2021 - August 26, 2021

*Organizers: *Thom H. Dunning, Jr., Mark S. Gordon

*Location:* **Virtual Zoom Rooms Only (VZR)**

#### Symposia Schedule

SUNDAY MORNING

VZR-35

*Mark S. Gordon, Presiding*

**10:30. Quasi-atoms and their interactions in molecules.**

K. Ruedenberg

**11:10. Quasi-atomic bonding analysis of Si 2 H 2 and C 2 H 2**

**isomers. **E. Guidez, M.S. Gordon, K. Ruedenberg

**11:50. Atomic charges in nucleic acids. **M.W. Schmidt

SUNDAY AFTERNOON (I)

VZR-37

*Mark S. Gordon, Presiding*

**2:00. Variational subspace valence bond. **G. Fletcher

**2:40. Quantum-based two-layer interpolated adaptive**

**partitioning scheme for large systems. **J. Mato, E. Guidez, H. Lin

**3:20. True orbitals for any occasion. **A. Krylov

SUNDAY AFTERNOON (II)

VZR-11

*Michael W. Schmidt, Presiding*

**4:30. Building bridges between conceptual density functional**

**theory and valence bond theory.** T. Stuyver, S. Shaik

**5:10. Localized orbital scaling correction with screened**

**Coulomb interaction. **J. Williams, A. Mahler, W. Yang

**5:30. Describing chemical properties with frontier molecular**

**orbitalets. **J. Yu, N.Q. Su, W. Yang

**5:50. TDDFT approaches reproduce and assign feature**

**peaks in the XANES spectra of vanadium complexes.**

J. Yi, Z. Lin

**6:10. Two-particle properties from one-particle Green’s**

**functions: interpretation of electronic structure and**

**application to single-molecule magnets. **P. Pokhilko,

D. Zgid

SUNDAY EVENING

VZR-40

*Michael W. Schmidt, Presiding*

**7:00. Orbital density dependence of energy functionals for**

**moving beyond Kohn-Sham DFT. **H. Jonsson

**7:40. Molecular electron affinities using the generalized Kohn-**

**Sham random phase approximation method. **V.K. Voora

**8:00. Cheap and reliable optimization of excited state orbitals**

**with the square gradient minimization (SGM) approach.**

D. Hait, M.P. Head-Gordon

**8:20. Quantum chemical predictions for clean energy materials.**

R. Chakraborty

**8:40. Extracting higher performance from modern parallel**

**stream architectures using tensor-factorization approaches.**

B.S. Fales, T.J. Martinez

MONDAY MORNING

VZR-30

*Thom H. Dunning, Jr., Presiding*

**10:30. Generalized valence bond ideas. **W.A. Goddard,

A. Cusumano, C.B. Musgrave

**11:10. Rethinking chemical bonds: Perspectives from the spin-**

**coupled generalized valence bond theory. **L. Xu, T.H. Dunning

**11:50. Using orbital glyphs in research and in the classroom.**

**D.E. **Woon, T.H. Dunning

MONDAY AFTERNOON (I)

VZR-40

*Thom H. Dunning, Jr., Presiding*

**2:00. Spin-coupled generalized valence bond (SCGVB)**

**treatments of aromaticity and antiaromaticity. **P.B. Karadakov,

D.L. Cooper

**2:40. Interference energy analysis and the description of**

**chemical bonds. **T.M. Cardoso, D.W. Oliveira de Sousa,

F. Fantuzzi, M. Nascimento

**3:20. Chemical bonding in high explosives. **B. Lindquist,

R. Jadrich

MONDAY AFTERNOON (II)

VZR-42

*Emilie Guidez, Presiding*

**4:30. Active space methods for extended systems.**

R. Pandharkar, D. King, M.R. Hermes, L. Gagliardi

**5:10. Force field methods: Lewis like models, orbital**

**interactions, and resonance.** C.R. Landis

**5:50. Molecular consequences of electron anti-symmetry.**

J. Herzfeld, X. Song, J. Li, P. Li

**6:10. σ-electron delocalization in silicon and carbon**

**chains. **M. Jovanović, J. Michl

TUESDAY MORNING

VZR-36

Emilie Guidez, Presiding

**10:30. Approximate Brueckner orbitals.**

M.P. Head-Gordon

**11:10. ****Computational strategies for transition metals and**

**heavy element species. **B. Welch, S. North, T. Melin,

N. Almeida, L. Aebersold, A.K. Wilson

TUESDAY AFTERNOON (I)

VZR-40

*Spiridoula Matsika, Presiding*

**2:00. WITHDRAWN**

**2:40. NO 3 , this well-known unknown under ab initio**

**scrutiny: What can we learn from a problematic molecule?**

A. Kalemos

**3:20. Molecules in a hurry to escape antiaromaticity.**

J. Wu, L.J. Karas, C. Wu, H. Ottosson

VZR-20

*Spiridoula Matsika, Presiding*

**4:30. Uranium isotope fractionation in biological reduction**

**based on the relativistic quantum chemical calculations.**

M. Abe, A. Sato, M. Hada

**5:10. Heisenberg exchange interactions explained in terms of**

**natural orbitals. **S. Kotaru, A. Krylov

**5:30. Molecular orbital interpretation of macroscopic magnetic**

**properties computed within the equation of motion coupled**

**cluster framework.** M. Alessio, A. Krylov

**5:50. Excited states of crystalline point defects with density**

**matrix embedding theory. **A. Mitra, H.Q. Pham, M.R. Hermes,

R. Pandharkar, L. Gagliardi

**6:10. State-interaction localized active space methods for**

**calculating spin Hamiltonian parameters in multi-metallic**

**compounds.** R. Pandharkar, M.R. Hermes, L. Gagliardi

WEDNESDAY MORNING

VZR-37

*Benoit Braïda, Presiding*

**10:30. Valence bond alternative yielding compact and accurate**

**wave functions for challenging excited states: Application to**

**ethylene, ozone and sulfur dioxide. **P.C. HIberty

**11:10. Understanding and modelling catalytic reactions with**

**valence bond diagrams. **B. Braida

**11:50. Energy decomposition analysis methods for complex**

**systems. **P. Su

WEDNESDAY AFTERNOON (I)

VZR-36

*Benoit Braïda, Presiding*

**2:00. How orthogonal valence bond theory reveals local**

**processes in chemical reactions. **A.F. Sax

**2:40. Peculiar bonding arrangements: Valence bond theory and**

**ring current analyses. **R.W. Havenith

**3:20. Valence bond theory with density functional. **W. Wu

WEDNESDAY AFTERNOON (II):

VZR-36

*Hannes Jónsson, Presiding*

**4:30. Selected Active spaces: Dynamical and non-dynamical**

**correlations – application on model proteins.** N. Ben Amor

**5:10. Different phases of strongly correlated solids and their orbital**

**characteristics. **D. Zgid, C. Yeh, R. Yu, Y. Zhou, A. Shee, S. Iskakov

**5:50. Reductive elimination from palladium(II) via a [π2s + π2s +**

**σ2s + σ2s] pericyclic reaction. **A. Cusumano, W.A. Goddard,

B.M. Stoltz

**6:10. Effective work-around limits fundamental understanding.**

A. Thomas

THURSDAY MORNING:

VZR-37

*Sharon Hammes-Schiffer, Presiding*

**10:30. Chemistry of ground state Rydberg molecules.**

I. Ariyarathna, N. Khan, B. Jackson, E.E. Claveau, Z. Jordan,

N. Almeida, E. Miliordos

**11:10. Fragment localized molecular orbitals.** T. Giovannini,

H. Koch

**11:30. Absolutely localized molecular orbitals for non-Aufbau**

**electronic configurations: From molecular interaction to electron**

**transfer.** Y. Mao, T. Markland

THURSDAY AFTERNOON (I):

VZR-29

*Laura Gagliardi, Presiding*

**2:00. Using multiconfigurational methods to interpret photon and**

**electron driven processes in molecular systems. **S. Matsika

**2:40. Electron transfer theory based on diabatic representation.**

Z. Chen

**3:20. Molecular orbitals in metastable anions. **K.B. Bravaya

THURSDAY AFTERNOON (II):

VZR-12

Laura Gagliardi, Presiding

**4:30. Coupled electron and nuclear dynamics in a CASSCF**

**formulation. **M.A. Robb, G. Worth, T. Tran

**5:10. Electronic and protonic orbitals in multicomponent quantum**

**chemistry. **S. Hammes-Schiffer

**5:50. Our vibronic coupling studies based on molecular orbitals:**

**Formalism, spectrum, and materials. **T. Zeng