openmolcas

Quantum chemistry software package

Command lineScience

Not tested on a device yet. What that means

Commands in the package

pymolcas

About openmolcas

From Debian's package description

The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
It can compute energies, gradients and hessians for the following methods:
Hartree-Fock SCF (HF)
Complete active space SCF (CASSCF)
It can compute energies and gradients for the following methods:
Hartree-Fock (HF)
Density-Functional Theory (DFT)
Second-order Moeller-Plesset perturbation theory (MP2)
Complete and restricted active space SCF (CASSCF/RASSCF)
Additionally, it can compute energies for the following methods:
Closed shell Moeller-Plesset perturbation theory (MP2)
Complete active space second order perturbation theory (CASPT2)
Coupled-cluster singles doubles (CCSD), optionally wihth Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI)
CD/RI Coupled-cluster singles doubles with perturbative triples (CCSD(T))
Density Matrix Renormalization Group SCF (DMRG-SCF)

From Debian's description of the openmolcas package, under that package's license.

Dependencies

Depends on

libc6
libgcc-s1
libgfortran5
libgomp1
libhdf5-310
libopenblas64-0orlibblas64.so.3
libopenblas64-0orliblapack64.so.3
libxc9
openmolcas-data
python3
python3-lxml
python3-pyparsing

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Sources and licenses

Name: the Debian package name.
Summary: Debian's short description of the openmolcas package, under that package's license.
Description: Debian's description of the openmolcas package, under that package's license.
Versions and sizes: Debian's archive for ARM64, as on packages.debian.org.
Popularity: Debian Popularity Contest counts.