Package: psi3 (3.4.0-2)

Links for psi3

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Download Source Package psicode:

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External Resources:

Homepage [www.psicode.org]

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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)
 * 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 linear R12 Moeller-Plesset pertubation theory (MP2-R12)
 * Multireference configuration-interaction (MRCI)
 * Coupled-cluster singles doubles with pertubative triples (CCSD(T))
 * Second-order approximate coupled-cluster singles doubles (CC2)
 * 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, EOM-CCSD, CASSCF and MRCI 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: Fortran, Role: Program

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dep: libblas3gf

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dep: libc6 (>= 2.3.2) [amd64]

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dep: libc6 (>= 2.3.6-6~) [i386]

dep: libc6 (>= 2.4) [armel, mips, mipsel, powerpc, s390]

dep: libc6 (>= 2.5) [hppa]

dep: libc6 (>= 2.6) [sparc]
dep: libc6.1 (>= 2.3.2) [ia64]

GNU C Library: Shared libraries
also a virtual package provided by libc6.1-udeb
dep: libgcc1 (>= 1:4.1.1) [not armel, hppa]

GCC support library

dep: libgcc1 (>= 1:4.4.0) [armel]
dep: libgcc4 (>= 4.1.1) [hppa]

GCC support library
dep: libgfortran3 (>= 4.3) [not hppa]

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dep: libgfortran3 (>= 4.4) [hppa]
dep: liblapack3gf

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Download psi3

Download for all available architectures
Architecture	Package Size	Installed Size	Files
amd64	7,795.0 kB	25392 kB	[list of files]
armel	8,670.1 kB	24540 kB	[list of files]
hppa	8,493.0 kB	20652 kB	[list of files]
i386	6,482.7 kB	20212 kB	[list of files]
ia64	11,925.9 kB	41132 kB	[list of files]
mips	7,736.2 kB	25104 kB	[list of files]
mipsel	7,687.7 kB	25104 kB	[list of files]
powerpc	7,506.7 kB	19888 kB	[list of files]
s390	6,652.0 kB	18368 kB	[list of files]
sparc	6,796.2 kB	19624 kB	[list of files]