Package: psi3 (3.4.0-6 and others)

Links for psi3

Debian Resources:

Download Source Package psicode:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.psicode.org]

Similar packages:

Quantum Chemical Program Suite

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.

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)

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)

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

Tags: Field: Chemistry, Physics, Implemented in: implemented-in::c , interface::commandline, Role: Program, Science: science::calculation, scope::suite, Purpose: Calculating

Other Packages Related to psi3

depends

recommends

suggests

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

or libblas.so.3

virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.11) [hppa]

GNU C Library: Shared libraries
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.14) [amd64]

dep: libc6 (>= 2.17) [arm64, ppc64el]

dep: libc6 (>= 2.27) [sh4]

dep: libc6 (>= 2.34) [riscv64]

dep: libc6 (>= 2.4) [armel, armhf, i386, m68k, mips64el, ppc64, s390x, sparc64]
dep: libc6.1 (>= 2.27) [ia64]

GNU C Library: Shared libraries
also a virtual package provided by libc6.1-udeb

dep: libc6.1 (>= 2.4) [alpha]
dep: libgcc-s1 (>= 3.4) [riscv64]

GCC support library
dep: libgcc1 (>= 1:3.0) [amd64, arm64, mips64el, ppc64, ppc64el, s390x]

Package not available

dep: libgcc1 (>= 1:3.4) [alpha, sh4, sparc64]

dep: libgcc1 (>= 1:3.5) [armel, armhf]

dep: libgcc1 (>= 1:4.2) [i386, ia64]
dep: libgcc2 (>= 4.2.1) [m68k]

Package not available
dep: libgcc4 (>= 4.1.1) [hppa]

Package not available
dep: libgfortran5 (>= 8) [not riscv64, sh4]

Runtime library for GNU Fortran applications
dep: liblapack3

Library of linear algebra routines 3 - shared version

or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libquadmath0 (>= 4.6) [amd64, i386, ia64, ppc64el]

GCC Quad-Precision Math Library
dep: libstdc 6 (>= 13.1) [riscv64]

GNU Standard C Library v3

dep: libstdc 6 (>= 5.2) [not riscv64]
dep: libunwind8 [ia64]

library to determine the call-chain of a program - runtime

Download psi3

Download for all available architectures
Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	3.4.0-6 b3	5,469.8 kB	29,308.0 kB	[list of files]
amd64	3.4.0-6 b3	6,061.6 kB	28,734.0 kB	[list of files]
arm64	3.4.0-6 b3	5,045.1 kB	21,803.0 kB	[list of files]
armel	3.4.0-6 b3	6,822.6 kB	28,653.0 kB	[list of files]
armhf	3.4.0-6 b3	6,063.4 kB	17,787.0 kB	[list of files]
hppa (unofficial port)	3.4.0-6 b3	6,823.8 kB	26,955.0 kB	[list of files]
i386	3.4.0-6 b3	5,271.9 kB	29,828.0 kB	[list of files]
ia64 (unofficial port)	3.4.0-6 b1	9,476.6 kB	54,099.0 kB	[list of files]
m68k (unofficial port)	3.4.0-6 b3	3,805.2 kB	23,122.0 kB	[list of files]
mips64el	3.4.0-6 b5	5,200.7 kB	27,704.0 kB	[list of files]
ppc64 (unofficial port)	3.4.0-6 b4	5,450.5 kB	28,567.0 kB	[list of files]
ppc64el	3.4.0-6 b3	5,660.7 kB	28,184.0 kB	[list of files]
riscv64	3.4.0-6 b1	9,894.0 kB	33,452.0 kB	[list of files]
s390x	3.4.0-6 b3	5,098.5 kB	26,233.0 kB	[list of files]
sh4 (unofficial port)	3.4.0-6 b3	7,044.3 kB	22,902.0 kB	[list of files]
sparc64 (unofficial port)	3.4.0-6 b4	5,037.8 kB	24,880.0 kB	[list of files]