1.3.8 New Features in Q-Chem 4.4

occ-RI-K algorithm for the evaluation of exact exchange in energy and force calculations (S. Manzer, F. Rob, M. Head-Gordon); Section 4.6.8.

Combinatorially-optimized exchange-correlation functionals (N. Mardirossian, M. Head-Gordon); Section 5.3):

• –

  $\omega$B97M-V (range-separated hybrid, meta-GGA functional with VV10 non-local correlation)

• –

  B97M-V (meta-GGA functional with VV10 non-local correlation)

• –

  $\omega$B97X-V (range-separated hybrid functional with VV10 non-local correlation)

Implementation of new exchange-correlation functionals from the literature (N. Mardirossian and M. Head-Gordon; Section 5.3). These include:

• –

  MGGA_MS0, MGGA_MS1, MGGA_MS2, MGGA_MS2h, MGGA_MVS, MGGA_MVSh, PKZB, revTPSS, revTPSSh, SCAN, SCAN0, PBEsol, revPBE, revPBE0

• –

  N12, N12-SX, GAM, MN12-L, MN12-SX, MN15-L, dlDF

• –

  VV10, LC-VV10

• –

  B97-K, B97-D3(0), B97-3, $\tau$-HCTH, $\tau$-HCTHh

• –

  SRC1-R1, SRC1-R2, SRC2-R1, SRC2-R2

• –

  B1LYP, B1PW91, MPW1K, LRC-BOP, BHH, BB1K, PW6B95, PWB6K, B2PLYP

Hessian-free minimum point verification (S. Sharada, M. Head-Gordon); Section 9.3.3)

Exciton-based excited-state models:

• –

  Ab initio Frenkel-Davydov model for coupled excitations in multi-chromophore systems (A. F. Morrison, J. M. Herbert); Section 12.17.

• –

  TDDFT for molecular interactions [TDDFT(MI)], a set of local excitation approximations for efficient TDDFT calculations in multi-chromophore systems and for single chromophores in the presence of explicit solvent molecules (J. Liu, J. M. Herbert); Section 12.18.

Improvements to many-body and XSAPT methods (K. U. Lao, J. M. Herbert):

• –

  MPI-parallelized many-body expansion with analytic gradient (Section 12.16).

• –

  Efficient atomic orbital implementation of XSAPT for both closed- and open-shell systems (Section 12.14.3).

Thermostats for ab initio molecular dynamics (R. P. Steele, J. M. Herbert).

Analytic energy gradient for the Ewald summation in QM/MM calculations (Z. C. Holden, J. M. Herbert).

Zeolite QM/MM methods (J. Gomes, M. Head-Gordon).

EOM-MP2 methods for excitation, ionization and electron attachment energies (A. Kunitsa, K. Bravaya); Section 7.10.14.

Evaluation of polarizabilities using CCSD and EOM-CCSD wave functions (K. Nanda, A. I. Krylov); Section 7.10.20.8.

Distributed-memory parallel implementation of CC and EOM-CC methods and performance improvements in disk-based algorithms (E. Epifanovsky, I. Kaliman, A. I. Krylov).

Improvements to the maximum overlap method (MOM) for SCF calculations (A. T. B. Gilbert); Section 7.6.

Non-equilibrium PCM method to describe solvent effects in ADC excited-state calculations (J.-M. Mewes, A. Dreuw); Section 7.11.10.

Spin-flip ADC method (D. Lefrancois, A. Dreuw); Section 7.11.7.