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[ Source: openmolcas  ]

Package: openmolcas (20.10-2)

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Quantum chemistry software package

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)

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Download openmolcas

Download for all available architectures
Architecture Package Size Installed Size Files
amd64 25,749.1 kB164,868.0 kB [list of files]
arm64 23,289.2 kB151,468.0 kB [list of files]
mips64el 23,711.8 kB166,638.0 kB [list of files]
ppc64 (unofficial port) 25,606.9 kB171,283.0 kB [list of files]
ppc64el 25,855.4 kB167,216.0 kB [list of files]
riscv64 (unofficial port) 25,178.4 kB140,143.0 kB [list of files]
s390x 23,263.6 kB163,426.0 kB [list of files]
sparc64 (unofficial port) 22,213.1 kB157,833.0 kB [list of files]