Released family · 13 August 2026

OpenQP 1.3

Correlation and molecular dynamics

The 1.3 family broadens correlated electronic-structure calculations and strengthens MRSF state analysis, nonadiabatic dynamics, and QM/MM calculations.

Electronic structure

Closed- and open-shell CCSD(T), with frozen-core and Cholesky-based calculation options.
FCI, CASCI, CASSCF and state-averaged CASSCF, together with CASPT2, NEVPT2 and QDPT2 methods. Method-specific energy and derivative support must be checked against the exact release.
MRSF physical-state analysis, symmetry labels, and orbital exports.

Dynamics and geometry

Continued MRSF NAMD and SOC-NAMD development, including electronic-state tracking and restart consistency.
QM/MM dynamics, finite-water-droplet boundary controls, and further SOC-NAMD/QM/MM integration.
Geometry and symmetry improvements, including robust internal coordinates.

1.3.1 update

Windows x86-64 support alongside Linux and macOS builds.
Analytic nuclear gradients for RHF MP2, state-specific and state-averaged CASSCF, SC-NEVPT2, CASPT2 and XMS-CASPT2, as documented in the release notes.
Compiler, packaging and numerical corrections. Consult the binary download notes for platform requirements and known limitations; the distributed 1.3.1 binaries do not include PCM/ddX.

1.3.0 was released on 13 August 2026; 1.3.1 followed on 21 August 2026. Research License 1.0 applies to these releases. Existing copies retain their original terms.

Current binary release notes Available downloads