Changes to default behavior:
Renamed SASF_RPA to SASF_CIS
Renamed TDDFT_PCM to TDDFT_LR_PCM (John Herbert)
Renamed SYMMETRY to INTEGRAL_SYMMETRY and made INTEGRAL_SYMMETRY default to FALSE
Added POINT_GROUP_SYMMETRY
Add ENABLE_ARCHIVE keyword to control writing of archive files (Eric Berquist, Peter McLaughlin)
General features and improvements:
Implemented gauge-independent atomic orbital (GIAO) basis for SCF calculations (Jonathan Wong, Brad Ganoe, Tim Neudecker, Adam Rettig, Xiao Liu, Joonho Lee)
Implemented the GIAO complex calculations for DFT jobs (Jiashu Liang)
Implemented on-the-fly SQC and Ehrenfest nonadiabatic dynamics algorithms using restricted CIS and TDDFT/TDA (Justin Talbot, Stephen J. Cotton, Martin Head-Gordon)
Implemented slater transition method and transition potential method for calculating core-level binding energies and X-ray absorption spectra (Subrata Jana, John Herbert)
Generated data for vibronic decomposition analysis (Kuan-Yu Liu, Peter McLaughlin, Andrew Gilbert)
Enabled state following with libopt3
Changed transition state geometry optimization default to new optimizer (Peter McLaughlin)
Implemented new initial model Hessian for geometry optimization (Peter McLaughlin)
Enabled new plots section format for ESP cube plots (Yuezhi Mao)
Added vibrational circular dichroism (VCD) spectroscopy (Yu Zhang, Kuan-Yu Liu, Eric Berquist, Evgeny Epifanovsky)
Added RRHO print-out (Abdul Aldossary, Alistair Sterling, Tim Schramm)
Added computation of MO overlaps at displaced geometries (John Herbert)
Resolved issues with:
performance of B97MV gradients
NEO-epc19 deuterium mass being passed incorrectly (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)
NEO-epc19 gradients (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)
NEO-epc172 Hessian and multiple proton NEO Hessian (Zhen (Coraline) Tao, Mathew Chow, Sharon Hammes-Schiffer)
missing STEP constraint in RHF jobs (Kevin Carter-Fenk)
Gaussian blur failing to work with ECP (John Herbert)
many-body expansion job failure above fourth order
Density functional theory and self-consistent field:
Enabled spin-orbit NTO analysis for TDDFT and SF-TDDFT (Saikiran Kotaru)
Implemented electron-affinity time-dependent density functional theory (Kevin Carter-Fenk, Juan Arias-Martinez, Leonardo Cunha)
Enabled projection-based embedding with ECPs (Valentina Parravicini, Thomas Jagau)
Added a memory check before SCF for DFT jobs
Improved EATDDFT/STEX job control (Kevin Carter-Fenk)
Added SPADE localization capabilities and initial guess functionality in EATDDFT/STEX jobs (Kevin Carter-Fenk)
Resolved issues with:
TDA excited state frequencies crash
double counting in vv10 calculations
meta-GGA TDDFT analytical frequency
Correlated methods:
Added ability to obtain partial widths for CCSD calculations on core-vacant states (Florian Matz, Thomas Jagau)
Implemented RI-CC2-EOM-SF, EA, and IP (Garrette Paran, Thomas Jagau, Cansu Utku)
Implemented CCSDT (Prashant Uday Manohar, Manisha Sharma)
Enable the use of new plots section format for the excited-state analysis of ADC jobs (Yuezhi Mao)
Correct coefficient of EOMCC 2PA cross section with circular polarization (Kaushik Nanda)
Add Dalton solver for damped CC equations to speed up convergence (Kaushik Nanda)
Allow user-defined active and inactive frozen-core orbitals for fc-CVS-EOM-CC calculations (Kaushik Nanda)
Resolved issues with:
Failure of iFCI when using GEN_SCFMAN
Failure when calculating CC transition properties from the initial CCSD state when both CVS-EOM-EE-CCSD and CVS-EOM-IP-CCSD states are requested together (Kaushik Nanda)
Molecular dynamics, non-adiabatic dynamics, embedding, and solvation:
Implemented PCM contribution for nuclear-electronic orbital (NEO) method (NEO) (Mathew Chow, Sharon Hammes-Schiffer)
Disabled N=14 PCM discretization grid (John Herbert)
New and improved state-specific (SS)-PCM-TDDFT (Thomas Froitzheim, John Herbert, Jan-Michael Mewes, Stefan Grimme)
Print clearer errors for incorrect PEqS input formatting (John Herbert)
Resolved issues with:
SMD gradient with IEF-PCM electrostatics (John Herbert)
SS(V)PE and IEF-PCM gradients in NEO calculations (Mathew Chow, Sharon Hammes-Schiffer)
AIMD crash with DACF calculations (J.A. Gyamfi, Thomas C. Jagau)
Failure of frozen energy gradient calculations with implicit solvent when IDERIV = 0 (Yuezhi Mao)
Fragment and energy decomposition analysis:
Implemented decomposition of molecular polarizability using the iterative Hirshfeld scheme (Yihan Shao, Yuezhi Mao)
Implemented force decomposition analysis (Abdulrahman Aldossary, Yuezhi Mao, Marti Gimferrer)
Added POL and NOCV analysis for EDA2 (Hengyuan Shen)
Enabled calculation of non-perturbative PolA/CTA with ALMO-EDA2 (Hengyuan Shen, Yuezhi Mao)
Added pre- and post-processing scripts for XSAPT (John Herbert, Montgomery Gray)
Resolved issues with:
schema-related crash for FSSH jobs (Yuezhi Mao, Justin Talbot)
error in MO SAPT calculation of E1elst and E1exch (Montgomery Gary, John Herbert)
Miscellaneous:
Disabled SMD for MECP (John Herbert)
Added ability to define solvent dielectric constants in PCM using solvent name (John Herbert)
Added warning for BrianQC jobs if the feature is not supported GEN_SCFMAN = FALSE
Remove an outdated warning about use of ECPs with Gaussian blurring (John Herbert)
Enabled comments in all input sections (John Herbert)
Fixed memory leak for X2C with ROHF orbitals (Kevin Carter-Fenk)
Allow input parser to interpret 1 as True (Eric Berquist)