Parallel Quantum Solutions

since 1997

SUPPORT

by phone: (CST)
M-F 9:30am - 5:00pm
1-877-759-2777 or
1-479-521-5118.

by email:
general/customer service
sales@pqs-chem.com
technical support
tech@pqs-chem.com

PQS ab inito version 4.0 released

Our flagship, primarily ab initio software suite offers highly efficient, fully parallel implementations of all the major calculational methods along with some features unique to PQS. New in version 4.0 are efficient parallel implementations of high-level correlated energies for MP3, MP4, CID, CISD, CEPA-0, CEPA-2, QCISD, QCISD(T), CCD, CCSD and CCSD(T) wavefunctions; enforced geometry optimization (used, among other things, to simulate the results of Atomic Force Microscopy (AFM) experiments); full-accuracy, canonical UMP2 energies and analytical polarizabilities and hyperpolarizabilities for HF and DFT wavefunctions.

Routine DFT geometry optimization and in general jobs which are CPU bound are perfect applications for machines with high number of cores, such as the 96-core QS96-2200C-OM12 QuantumCubeTM. For post SCF jobs, ex. MP2, which are I/O bound, a machine such as the 24-core QS24-2930-XW6 is preferable. This configuration offers more resources (in terms of memory and disk bandwith) per core.

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3D stereo systems

Thanks to recent advances in monitor and projector technologies, we are now able to offer a new 3D stereo enabled line of workstations - the StereoStationTM. The stereo effect is achieved through the use of active shutter glasses operating at 120Hz refresh rate. The glasses are synchronized with the display, either a projector or a monitor, producing two distinct images, one for each eye. The effect is quite breathtaking and is far superior to the earlier technologies of passive polarized and anaglyph (red/blue) glasses.