- libblas3 | libblas.so.3
- libc6 (>= 2.34)
- libgcc-s1 (>= 4.0)
- libgfortran5 (>= 8)
- liblapack3 | liblapack.so.3
- libopenmpi3 (>= 4.1.4)
- libstdc++6 (>= 5.2)
- aces3-data (>= 3.0.8)
ACESIII is an electronic structure calculation program with a focus on
correlated methods. It is the parallel successor to ACESII, employing the
Super Instruction Assembly Language (SIAL) as parallelization framework.
Features include:
.
Energies, analytic gradients and analytic hessians for the following methods:
* Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
* Second-order Moeller-Plesset pertubation theory (MP2)
.
Energies and analytic gradients for the following methods:
* Coupled cluster singles and doubles (CCSD)
.
Additionally, it can compute energies for the following methods:
* Coupled cluster singles and doubles with pertubative triples (CCSD(T))
* Quadratic configuration-interaction singles and doubles (QCISD)
.
Excited states can be calculated by the following methods:
* Qadratic configuration interaction singles and doubles
* Coupled cluster equation-of-motion (EOM-CC)
.
It also includes an internal coordinate geometry optimizer. If analytic
gradients are not available, numerical gradients via finite differences are
used.
Installed Size: 166.3 MB
Architectures: amd64 arm64