| E-mail Us |

Release log for Q-Chem 4.4


Download Q-Chem 4.4

[New improvements]
- Iterative EOM solvers with improved stability and performance
- Improvements to the RASCI method: RASCI(2), RAS-UNO, new analysis tools
- TDDFT/TDA with functionals containing VV10
- Improvements in default DFT integration grids
- Karlsruhe def2 basis sets added to the basis library
- Analytic gradient for RI-SCF with RI-J and RI-K
- Correction for occ-RI-K virtual energy
[Bug fixes]
- Fix for finite-difference and geometry optimization with RI-SCF
- Beta density missing in unrestricted TDDFT/PCM
- Fix for inconsistency of CAM-B3LYP CIS derivative coupling results in serial-run and OpenMP
- Fix for PCM hessian MPI job
- Fix for NTOs and Detach-Attach densities when using a denser grid
- Enabled user-specified guess to work with FNO
[New improvements]
- New density functionals: BEEF-vdW and mBEEF
- Improved shared-memory parallel scaling of CIS and TD-DFT calculations
- Improved Davidson solvers for equation-of-motion coupled-cluster (EOM-CC) methods
- GPLMR solver is temporarily disabled
- Extended user-specified guess to handle multiple states
- Evaluation of <S2> for EOM excited states
- Fragment-style input for freezing string method (FSM) jobs
[Bug fixes]
- Resolved an issue with SF-DFT analytical gradient
- Resolved an issue with saving the full Hessian matrix to disk
- Resolved an issue causing crash in QM/MM calculation when the number of MM atoms is greater than 10000
- Fixed crashes in EOM-IP/EA/SF gradient calculations
- Enabled user-specified guess to work with FNO
- OCC-RI-K algorithm for the evaluation of exact exchange in energy and force calculations
- Combinatorially-optimized exchange-correlation functionals:
- wB97M-V (range-separated hybrid, meta-GGA functional with VV10 nonlocal correlation)
- B97M-V (meta-GGA functional with VV10 nonlocal correlation)
- wB97X-V (range-separated hybrid functional with VV10 nonlocal correlation)
- Implementation of new exchange-correlation functionals from the literature, including:
- 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
- Hessian-free minimum point verification
- Exciton-based excited-state models:
- Ab initio Frenkel-Davydov model for coupled excitations in multi-chromophore systems.
- 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.
- Improvements to many-body and XSAPT methods
- MPI-parallelized many-body expansion with analytic gradient.
- Efficient atomic orbital implementation of XSAPT for both closed- and open-shell systems.
- Thermostats for ab initio molecular dynamics.
- Analytic energy gradient for the Ewald summation in QM/MM calculations.
- Zeolite QM/MM methods.
- EOM-MP2 methods for excitation, ionization and electron attachment energies.
- Evaluation of polarizabilities using CCSD and EOM-CCSD wave functions.
- Distributed-memory parallel implementation of CC and EOM-CC methods and performance improvements in disk-based algorithms.
- Improvements to the maximum overlap method (MOM) for SCF calculations.
- Non-equilibrium PCM method to describe solvent effects in ADC excited-state calculations.
- Spin-flip ADC method.
[New Features and Improvements]
- More effective parallel implementation of VV10 XC calculations using OpenMP
- Implemented QCISD(T) method in CCMAN2 module
- Improved stability of GVB and PP calculations
[Bug fixes]
- Resolved an integer overflow issue in file IO causing Q-Chem to crash when reading and writing very large files (file size exceeding 2GB)
- Fixed an error in analytical frequency calculations involving GGA functionals with Gab crossing term, e.g., P86, PW91 and PBE functionals
- Resolved issues with basis set superposition error calculations involving Grimme's D3 correction
- Fixed a bug which leads to erroreous MOS-MP2 energy
- Resolved an issue causing Q-Chem to crash upon startup on certain Linux distributions
- Fixed a memory leak in the SCF procedure leading to increased memory consumption in large optimization and finite difference calculations
- Fixes in the wavefunction analysis module
[New Features and Improvements]
- Streamlined implementation of density functional derivative computations
- New implementation of Dyson orbital computation with real and complex CC/EOM methods
- Properties calculations and density plotting with complex CC/EOM methods
- Parallelization of computations using omegaB97X-D3, omegaM05-D, omegaM06-D3, AK13, LFAs, TAO-DFT
- Enabled gradient computation with direct TDDFT/RPA bypassing TDDFT/TDA
- Several improvements in TAO-DFT
[Bug fixes]
- Resolved issues with reported CC/EOM dipole moment for calculations with SYM_IGNORE and with ECPs
- Resolved errors in computing CC/EOM analytic gradients with frozen core approximation
- Resolved issues that disabled the use of NBO analysis with Q-Chem
- Corrected omegaB97X-D3 second derivatives computation
- Resolved issues with the Nose-Hoover thermostat in AIMD
- Resolved issues with restarting SCF calculations that use fractional occupation numbers
[New Features]
- Analytic derivative couplings (i.e. nonadiabatic couplings) between electronic states computed at the CIS, spin-flip CIS, TDDFT, and spin-flip TDDFT levels
- A third-generation +D3 dispersion potential for XSAPT
- Non-equilibrium PCM for computing vertical excitation energies and ionization potentials in solution
- Spin-orbit couplings between electronic states for CC and EOM-CC wavefunctions
- The PARI-K method for evaluation of exact exchange yields dramatic speedups for TZ and greater basis set hybrid DFT calculations
- Transition moments and cross sections for two-photon absorption using EOM-CC wave functions
- New excited-state analysis for ADC and CC/EOM-CC methods
- New Dyson orbital code for EOM-IP-CCSD and EOM-EA-CCSD
- Thermally-Assisted-Occupation Density Functional Theory (TAO-DFT)
- MP2[V], a dual basis method that approximates the MP2 energy
- LFAs asymptotic correction scheme for semilocal exchange-correlation functionals
- wM05-D, wM06-D3, and wB97X-D3 long-range corrected hybrid functionals with dispersion corrections
- PBE0-2 and PBE0-DH parameter-free double-hybrid functionals
- Derivative discontinuity restoration scheme for energy gap correction
- Shared-memory parallelization of TDDFT energy and gradient calculations
[New features]
- Extended complex-absorbing-potential (CAP) calculation to use unrestricted wavefunctions (CAP-UHF and CAP-UCCSD)
- Enabled CAP calculations based on EOMIP-CCSD and EOMSF-CCSD methods
- Enabled direct RPA and TDDFT calculations (RPA=2) without going through CIS or TDDFT/TDA calculations first
- Added OpenMP implementation for 1-E integral computing and improved hybrid MPI/OpenMP performance
- Added license scheme checking IP address
- Updated libefp module to allow Cartesian coordinates (xyz format) specification for fragments consisting of less than 3 atoms
- Multiple improvements in complex-scaled (CS) and complex-absorbing-potential (CAP) coupled-cluster and equation-of-motion methods
- Enabled printing orbitals in MOLDEN format at each step of AIMD
- Fixed an input issue of sos_factor for O2 MP2
- Fixed a printing format issue for Raman intensity, allowing two more digits after the decimal point
- Allow ranges to be used in "$occupied" and "$qm_atom" input sections
- Enabled the use of LANL2DZ-SV basis set in conjunction with LANL2DZ effective core potentials.
[Bug fixes]
- Fixed a random error in Davidson diagonalization in ADC calculation
- Updated libefp module to handle newline on mac and windows correctly and to fix a rare bug in OpenMP parallel code
- Fixed incorrect polarization correction to EOM-XX/EFP excited states (only in EFPMAN2+CCMAN2 combination)
- Fixed a bug causing QM/EFP jobs with pure hgfd functions to crash
- Fixed the crash in ChemSol calculation by doubling the maximum number of Langevian dipoles.
- Fixed an input parser error with calculations of single-atom fragments
- Fixed an issue causing RI-MP2 optimization jobs to crash when checkpoint file output is enabled
- Fixed a bug in RPath code in MP2 calculations
- Fix a bug in RIMP2 calculations using large auxiliary basis
[New features]
- added Linearized CCD (LCCD) method
- added ADC(3) method
- added feature to request a PCM calculation using a single, spherical cavity
- added COSMO radii for many transition metal elements
- PCM solvation is now supported for systems involving effective core potentials
- Density embedding now calculates 1-in-2 + 2-in-1 in a single job
- improvements in the wB97 family density functionals
- Interface with NBO5 improved for orbital and density visualization
- cleaned-up and unified input keywords for implicit solvation models (also see Q-Chem manual)
[Bug fixes]
- bug fix for many-body BSSE correction for MP2
- bug fix for energy gradient calculations with f and higher angular momentum basis functions on systems involving effective core potentials
- bug fix for Raman intensity calculations with MP2
- fixed a bug that disables CCSD(dT) and CCSD(fT) energy computations
May 14 2014 (4.2.0 Release)
- enhanced NMR capability of indirect spin-spin coupling
- QM/MM interface for modeling Zeolites
- SM12 solvation model
- NBO6 Integration
- performance improvement in the CCSD(T)
- improvement for computing higher EOM-CC eigenvalues
- Fermi broadening for the SCF occupations to treat metallic systems with DFT.
- Density embedding techniques to run high-level-embedded-in--low-level calculations
- unified set of REM keywords for PCMs, SMx, and Chipman's SS(V)PE
- added fragment-based initial guess
- QM/MM Ewald single point energies and gradients
- Many-Body methods, MBE, EE-MBE, EE-MBE (SCF charges) for binding energies, and VMFC for BSSE corrections
- Spin-opposite scaling variant of ADC(2) and ADC(2)-x, including optimized set of parameters.
- State-to-state properties for ADC excited states
- ROKS excited states
- spin-flip TDDFT MECP optimizer
- RI-ADC code upto ADC(2)-x
- Basin hopping and numerical PH
- Added regularized OOMP2
- bug fix to limit maximum amount of scratch memory used in openmp integral computing
- bug fix in state following, gsm code
- bug fix for mecp optimization
- bug fix in XSAPT code
- bug fixes in SCF driver routine to fix some crashing jobs

Feb 3 2014 (4.1.2 Release)
- added OpenMP implementation for DFT with pure and range-separated functionals
- added Coulomb screening and other performance enchancements for OpenMP code
- bug fix for OpenMP HF/DFT gradient calculation with g basis function
Jan 29 2014
- bug fix for XSAPT and MBE
Jan 19 2014
- bug fix for M08s/M11s/SOGGA11s TDDFT when beta electrons=0
Jan 15 2014
- added XSAPT+D
Jan 12 2014
- enabled TDDFT calculations with SOGGA11 and SOGGA11X
Jan 10 2014
- added wB97X-V functional
Jan 9 2014
- enabled gaussian blur with ECP
- enabled PCM using ECP
Jan 8 2014
- bug fix for CISD calculation crash
- bug fix for random sporatic error in ccman2 OpenMP gradient
- enabled ccman2 EOM CCSD(T)
Jan 7 2014
- bug fix for ECP RIMP2 energy and ECP with general aux basis
Jan 3 2014
- bug fix for default purecart flag on ghost atoms
Dec 31 2013
- added minimum energy crossing point (MECP) calculation with spin-flip TDDFT
Dec 21 2013
- bug fix for local XYGJ-OS functional
Dec 9 2013
- bug fix for RI-CIS(D) crash without specifying AO2MO_DISK value
Nov 29 2013
- full implementation of QACF with PBE potential correlation functional
Nov 27 2013
- bug fix for DFT-D3 geometry optimization
Nov 21 2013
- added CIS-to-CIS derivative coupling
Nov 11 2013
- fixed the crash for HF frequency calculation in certain cases
Nov 11 2013
- bug fix for incorrect active space setup in Coupled Cluster calculation in cases that involve high spin open shell system with frozen core and ECP
Nov 8 2013
- bug fix for QCISD(T) calculation under low-memory condition

Oct 14 2013 (4.1.1 Release)
- performance improvement and parallelization of Effective Fragment Potential calculation
- addded new EFP features, E.g., polarization damping, overlap-based damping
Oct 11
- fixed a small memory leak in geometry optimization
Oct 8
- fixed a memory leak in DFT calculation
Oct 2
- store unrelaxed and relaxed one particle density matrix for coupled-cluster and equation-of-motion coupled-cluster wavefunction analysis
Sept 8 2013
- fixed SVP calculation crash
Sept 3 2013
- fixed a bug in OpenMP HF gradient
- fixed a crash in potential energy surface scan
- added Truhlar's SM12 model
- enabled cutting of non C-C bonds in internal QM/MM calculations
- added excitation energy decomposition with wB97X and wB97X-D functionals
Aug 30 2013
- fixed a bug of integral screening in OpenMP HF gradient calculation
Aug 27 2013
- QACF from Yousung Jung's group implemented

- Performance enhancement for OpenMP gradient calculations
- Fixed basis2 bug in OpenMP calculations
- Fix bug for attenuated MP2
Jun 18 2013
- Added T-Chem and T-Chem samples
Jun 13 2013
- Updated with parallel RIMP2 fixes
Jun 2 2013
- Updated CAM-B3LYP functional
- Updated FSM
- Updated RASCI method
Jun 1 2013
- Fixed bug in fEFP
May 31 2013
- Added new OpenMP implementation for HF and DFT(GGA) energy and gradient
May 27 2013
- Updated bond order analysis code
May 26 2013
- Added RAS-SF code
May 24 2013
- Added omegaB97X-V functional
- Fixed hydrogen atom issue for all Minnesota functionals after 2006.omegaB97X-V
May 23 2013
- Added RI/Cholesky in ccman2
May 23 2013
- Add VSA analysis
May 21 2013
- Updated for MOM singlet states
May 7 2013
- Updated partial hessian code
May 6 2013
- Added PES scan code
- Fixed a bug in Q-Chem/CHARMM excited state force calculation
- Fixed a problem with SM8
May 6 2013
- Added RASCI method
May 3 2013
- Added analytical gradients for XYGJ-OS
- Added ECP for higher angular momentum
May 2 2013
- Updated for truncated (subspace) TDDFT
- Fixed bugs for unrestricted TDDFT extending to full TDDFT
Apr 30
- Fixed a bug in OpenMP MO transformation
Apr 23
- Updated geometry optimization output format
- Added OpenMP MO transformation code
Apr 18 2013
-Updated QCT code
Apr 17 2013
-Fixed a segfault bug in FSM
Apr 6 2013
- Fixed a bug in ECP frequency calculation
Mar 22 2013
- Updated convergence threshold for coupled cluster jobs
- Fixed crash in finite difference gradient calculation for EOM-CC
- Performance imporvement of EOM DM
- Fixed crash for cations isoelectronic with noble gases with FC
Mar 13 2013
- Fixed numerical ECP gradients
Mar 8 2013
- Added CPCM TDDFT hessian
Feb 27 2013
- Updated XDM code with latest data for free atomic polarizabilities and volumes
Feb 25 2013
- Added AOCF code
Feb 22 2013
- Performance improvement of tensor library
Feb 19 2013
- Added unrestricted fragmo guess
- Fixed a bug in computing SCFMI DIIS error vector RMS
- Fixed a bug in BSSE calculation with pure/cartisian functions.
Feb 12 2013
- Added excited states properties for ADC calculation
- Added Hessian-free TS search
Feb 11 2013
- Added ab initio dispersion code in EFP
Feb 2 2013
- Fixed bugs for XPol and SAPT
Jan 16 2013
- Updated EOMIP EA property calculation
Jan 8 2013
- Added M08/M11 TDDFT
- Fixed an ECP bug
Jan 3 2013
- Added the new LSD Ec functional PK09
Jan 3 2013
- Added RI-EOM
- Fixed a bug in CCSD(T) energy calculation
Dec 23 2012
- Fixed a bug related to xpol gradients utilizing Lowdin charges
Nov 29 2012
- Fix the D3 part of makenn in integral computing
Nov 23 2012
- Allow QM/MM JANUS with coupled cluster
Oct 28 2012
- Added LRC-wPBEPBE, B97-D functionals
Oct 22 2012
- Added input REM for BR89B94h and B3TLAP
Oct 19 2012
- Fixed a parallel bug in COSMO calculation
- Updated beck_rsc code
Oct 15 2012
- Updated CAM-B3LYP and mPW1PW implementations
Oct 12 2012
- Added CAMB3LYP, mPW1PW, B5050LYP
Oct 9 2012
- Fixed a bug in ssgman
Oct 9 2012
- Fixed a bug in ADC calculation