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2780127810 of 37047 results
57115.
Quantum Chemical Program Suite
Summary
(no translation yet)
Located in Package: psi4 Package: psi3
57116.
PSI3 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques.
Summary
(no translation yet)
Located in Package: psi3
57117.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
(including analytical hessians for RHF)
* Closed shell Moeller-Plesset pertubation theory (MP2)
* Complete active space SCF (CASSCF)
* Coupled-cluster singles doubles (CCSD)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
Description
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Located in Package: psi3
57118.
Additionally, it can compute energies for the following methods:
* Unrestricted open shell Hartree-Fock (UHF)
* Closed/open shell Moeller-Plesset pertubation theory (MP2)
* Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
scaled MP2 theory (SCS-MP2)
* Multireference configuration-interaction (MRCI)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
* Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
* Multireference coupled-cluster singles doubles (MRCCSD)
* Closed shell and general restricted open shell equation-of-motion coupled-
cluster singles doubles (EOM-CCSD)
Description
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Located in Package: psi3
57119.
Further features include:
* Flexible, modular and customizable input format
* Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
MRCCSD methods
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations
* One-electron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
* Utilization of molecular point-group symmetry to increase efficiency
Description
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Located in Package: psi3
57130.
pslib is a library to create PostScript files. It offers many drawing primitives, image output and very sophisticated text rendering. It can read external Type1 fonts and embed them into the output file. It supports pdfmarks which makes it in combination with ghostscript's pdfwriter an alternative for libraries creating PDF.
Description
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Located in Package: pslib1-dbg Package: pslib1
57133.
pslist is a simple utility to list the process IDs (PIDs) of a process and all its children, and its children's children, and so on. If invoked with a command name which ends in 'kill', it sends a signal to a selected group of processes. If invoked with a command name which ends in 'renice', it sets the nice level of the selected group of processes.
Description
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Located in Package: pslist
57136.
PSPP supports T-tests, ANOVA, GLM, factor analysis, non-parametric tests, and other statistical features. PSPP produces statistical reports in plain text, PDF, PostScript, CSV, HTML, SVG, and OpenDocument formats.
Description
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Located in Package: pspp
57143.
pssh provides a number of commands for executing against a group of computers, using SSH. It's most useful for operating on clusters of homogenously-configured hosts.
Description
(no translation yet)
Located in Package: pssh
57145.
- Parallel ssh (parallel-ssh, upstream calls it pssh), executes commands on
multiple hosts in parallel
- Parallel scp (parallel-scp, upstream calls it pscp), copies files to
multiple remote hosts in parallel
- Parallel rsync (parallel-rsync, upstream calls it prsync), efficiently
copies files to multiple hosts in parallel
- Parallel nuke (parallel-nuke, upstream calls it pnuke), kills processes on
multiple remote hosts in parallel
- Parallel slurp (parallel-slurp, upstream calls it pslurp), copies files
from multiple remote hosts to a central host in parallel
Description
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Located in Package: pssh
2780127810 of 37047 results

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