Port details on branch 2022Q3 |
- psi3 Electronic structure programs for high-accuracy computations
- 3.4.0_4 science
=0 3.4.0_4Version of this port present on the latest quarterly branch.
- BROKEN: Fails to build
DEPRECATED: Not staged. See http://lists.freebsd.org/pipermail/freebsd-ports-announce/2014-May/000080.html This port expired on: 2014-08-31 IGNORE: is marked as broken: Fails to build
- There is no maintainer for this port.
- Any concerns regarding this port should be directed to the FreeBSD Ports mailing list via ports@FreeBSD.org
- Port Added: 2004-03-19 09:33:20
- Last Update: 2014-09-02 10:07:50
- SVN Revision: 366980
- License: not specified in port
- WWW:
- http://www.psicode.org/
- Description:
- The PSI3 suite of quantum chemical programs is designed for efficient,
high-accuracy calculations of properties of small to medium-sized molecules.
The package's current capabilities include a variety of Hartree-Fock,
coupled cluster, complete-active-space self-consistent-field, and
multi-reference configuration interaction models. Molecular point-group
symmetry is utilized throughout to maximize efficiency.
* Arbitrarily high angular momentum levels in integrals
and derivative integrals. (Up to k-type functions have been tested.)
* Coupled cluster methods including CCSD and CCSD(T) with
RHF, ROHF, UHF, and Brueckner orbitals.
* Determinant-based CI including CASSCF, RAS-CI, and Full CI.
* Multithreaded integral-direct SCF, MP2, and MP2-R12.
* Excited state methods: CIS, CIS(D), RPA, and EOM-CCSD.
* Analytic energy gradients for CCSD with RHF, ROHF, and UHF orbitals.
* Coupled cluster linear response methods for static and
dynamic polarizabilities and optical rotation.
* Diagonal Born-Oppenheimer correction (DBOC) for
RHF, ROHF, UHF, and CI wave functions.
WWW: http://www.psicode.org/
-
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- Manual pages:
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- pkg-plist: as obtained via:
make generate-plist - There is no configure plist information for this port.
- Dependency lines:
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- No installation instructions:
- This port has been deleted.
- PKGNAME: psi3
- Flavors: there is no flavor information for this port.
- distinfo:
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- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- gfortran47 : lang/gcc
- gmake : devel/gmake
- as : devel/binutils
- Runtime dependencies:
-
- gfortran47 : lang/gcc
- Library dependencies:
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- libblas.so : math/blas
- liblapack.so : math/lapack
- There are no ports dependent upon this port
Configuration Options:
- No options to configure
- Options name:
- N/A
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- Master Sites:
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