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Release log for Q-Chem 4.0.1

 

Download Q-Chem 4.0.1

Sep 30 2012
- New naming convention and structure layout for Q-Chem samples
- Fixed Redhat NIC licensing problem
Sep 28 2012
- Added new Q-Chem installer
- Added Q-Chem package update and maintenance module
Sep 16 2012
- Fixed Raman spectrum calculation when ECP is used
- Fixed the crash in parallel execution when GUI checkpoint is requested "GUI=2"
- Fixed performance issue for calculations using new CCMAN2 modules
- Added printing of gradient units
- Updated Q-Chem 4.0.1 author citation list
Sep 10 2012
- Enabled OpenMP with the calculations using original (old) CCMAN modules
Sep 7 2012
- Fixed a bug in SOS-CIS(D) calculation with Frozen Core
Sep 5 2012
- Allowed AIMD with functionals with specified "CORRELATION"
- Allowed AIMD with CIS or TDDFT
- Updated non-collinear SF-DFT code
- Fixed geometry print with ECP
- Fixed ESP charges with ECP
- Fixed a bug in wB97X functional third derivative
Aug 29 2012
- Added TDDFT gradient for wPBE and wPBEh functionals
- Added all short-range and long range K to wB97X, wB97X-D and wPBEh
- Fixed frequency with BNL functional
Aug 28 2012
- Fixed crash on Redhat caused by liblas optimization issue
- Fixed corrupted of GUI checkpoint file in parallel runs
- Fixed corrupted tmp file in parallel runs
- Fixed DFT warning message on initial denisty
- Fixed static link issue on Mac
Aug 24 2012
- Fixed eom-dip, ncv, charged cage
Aug 4 2012
- Updated ccman2 modules
Jul 30 2012
- Added cosmo radius for Na
Jul 28 2012
- Added OpenMP parallel implementation for HF integral computing using HGP method
Jul 27 2012
- Fixed a memory problem in integral transformation
- Added REM keywords for EOM properties
- Added charge stabilization for DIP and EOM
Jul 9 2012
- Fixed PM3 calculatoin crash
- Fixed EDA-COVP calculation crash
Jul 7 2012
- Added CC_DECOMP
- Added spin-orbit integrals
Jul 4 2012
- Added TDDFT for M06
Jul 3 2012
- Fixed problem running parallel RI-MP2
Jul 2 2012
- Updated EFP scripts in $QC/bin directory
Jun 29 2012
- Fixed COSMO, FTC module in the distribution
- Updated with AIX and Windows porting fixes
Jun 19 2012
- Added optional print of Ex and Ec energies in SCF calculation (IPrint >=3)
May 29 2012
- Fixed a bug in CIS Hessian calculation
- Added ESP for QM/MM
- Added user defined radius for CHelpG charges
May 12 2012
- Fix for localized diabatization method when the number of orbitals does not equal to the number of basis
Apr 14 2012
- Updated with AIX porting fixes
Apr 13 2012
- Fixed smx gradient bug and printing format

 

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