Port details on branch 2022Q3 |
- gamess-us General Atomic and Molecular Electronic Structure System (US)
- 20181013_8 science =0 20181013_8Version of this port present on the latest quarterly branch.
- IGNORE: license restrictions require registration and manual fetching of the distribution source. Please visit https://www.msg.chem.iastate.edu/gamess/License_Agreement.html with a browser. You will be required to agree to the license terms, enter your e-mail address, check any box under "Source Code Distributions", and submit your download request. Once you download the file gamess-current.tar.gz, please put it into /usr/ports/distfiles/gamess-current.tar.gz and run 'make' again
- Maintainer: yuri@FreeBSD.org
- Port Added: 2018-10-14 11:42:30
- Last Update: 2023-04-23 09:09:58
- Commit Hash: 8d3e020
- License: GAMESS_LICENSE
- WWW:
- https://www.msg.chem.iastate.edu/gamess/
- Description:
- GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS
can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF.
Correlation corrections to these SCF wavefunctions include Configuration
Interaction, second order perturbation Theory, and Coupled-Cluster approaches,
as well as the Density Functional Theory approximation. Excited states can be
computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for
automatic geometry optimization, transition state searches, or reaction path
following. Computation of the energy hessian permits prediction of vibrational
frequencies, with IR or Raman intensities. Solvent effects may be modeled by the
discrete Effective Fragment potentials, or continuum models such as the
Polarizable Continuum Model. Numerous relativistic computations are available,
including infinite order two component scalar relativity corrections, with
various spin-orbit coupling options. The Fragment Molecular Orbital method
permits use of many of these sophisticated treatments to be used on very large
systems, by dividing the computation into small fragments. Nuclear wavefunctions
can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by
the NEO code.
This is the 'US' fork of GAMES. 'UK' fork also exists.
- ¦ ¦ ¦ ¦
- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- gamess-us>0:science/gamess-us
- To install the port:
- cd /usr/ports/science/gamess-us/ && make install clean
- We doubt a package is available for this port because we see it marked as as:
- Ignore
- Package not available
Packages are normally not provided for ports that are marked as above.- To add the package, run one of these commands:
- pkg install science/gamess-us
- pkg install gamess-us
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: there is no package for this port: _LICENSE_RESTRICTED = delete-package delete-distfiles
- Flavors: there is no flavor information for this port.
- ONLY_FOR_ARCHS: amd64 i386
- distinfo:
- TIMESTAMP = 1539309751
SHA256 (gamess-current.tar.gz) = fb177614395650dc4b4baff643962cc36435ad81516aa58b74204bfe47f90605
SIZE (gamess-current.tar.gz) = 95358083
No package information for this port in our database- Sometimes this happens. Not all ports have packages.
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- gfortran12 : lang/gcc12
- gmake>=4.3 : devel/gmake
- as : devel/binutils
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- Library dependencies:
-
- libopenblas.so : math/openblas
- There are no ports dependent upon this port
Configuration Options:
- ===> The following configuration options are available for gamess-us-20181013_8:
====> Math library: you can only select none or one of them
ATLAS=off: ATLAS blas implementation
OPENBLAS=on: OpenBLAS blas implementation
===> Use 'make config' to modify these settings
- Options name:
- science_gamess-us
- USES:
- fortran gmake
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
- There is no master site for this port.
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