BSD Ports

science/gamess-us 20181013_8 FreeBSD

General Atomic and Molecular Electronic Structure System (US)

System
FreeBSD
Repository
FreeBSD ports
Maintainer
[email protected]
License
GAMESS_LICENSE
Categories
science

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.

Install

Binary package:

pkg install gamess-us

From the ports tree:

cd /usr/ports/science/gamess-us/ && make install clean

To depend on this port in another port's Makefile:

RUN_DEPENDS=	gamess-us>0:science/gamess-us

Packages

The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.

Repositoryaarch64amd64armv6armv7i386
FreeBSD:14:latest-----
FreeBSD:14:quarterly--n/a--
FreeBSD:15:latest--n/a--
FreeBSD:15:quarterly--n/an/an/a
FreeBSD:16:latest--n/an/an/a
FreeBSD:16:quarterlyn/an/an/an/an/a

Dependencies

The Makefile names none itself; they come from USES and USE_*.

The full lists below include those, and their dependencies in turn.

Build dependencies 11
Run dependencies 9

No port depends on this one.

Configuration

Options name: science_gamess

OptionDefaultDescription
ATLASoffATLAS BLAS implementation
OPENBLASonOpenBLAS BLAS implementation
USES
fortran gmake
Service scripts
none

Files

pkg-plist 449
  • bin/rungms
  • share/gamess-us/auxdata/BASES/SPK-ADZP
  • share/gamess-us/auxdata/BASES/SPK-AQZP
  • share/gamess-us/auxdata/BASES/SPK-ATZP
  • share/gamess-us/auxdata/BASES/SPK-DZC
  • share/gamess-us/auxdata/BASES/SPK-DZCD
  • share/gamess-us/auxdata/BASES/SPK-DZP
  • share/gamess-us/auxdata/BASES/SPK-QZC
  • share/gamess-us/auxdata/BASES/SPK-QZCD
  • share/gamess-us/auxdata/BASES/SPK-QZP
  • share/gamess-us/auxdata/BASES/SPK-TZC
  • share/gamess-us/auxdata/BASES/SPK-TZCD
  • share/gamess-us/auxdata/BASES/SPK-TZP
  • share/gamess-us/auxdata/BASES/SPKRADZP
  • share/gamess-us/auxdata/BASES/SPKRAQZP
  • share/gamess-us/auxdata/BASES/SPKRATZP
  • share/gamess-us/auxdata/BASES/SPKRDZC
  • share/gamess-us/auxdata/BASES/SPKRDZCD
  • share/gamess-us/auxdata/BASES/SPKRDZP
  • share/gamess-us/auxdata/BASES/SPKRQZC
  • share/gamess-us/auxdata/BASES/SPKRQZCD
  • share/gamess-us/auxdata/BASES/SPKRQZP
  • share/gamess-us/auxdata/BASES/SPKRTZC
  • share/gamess-us/auxdata/BASES/SPKRTZCD
  • share/gamess-us/auxdata/BASES/SPKRTZP
  • share/gamess-us/auxdata/DFTB/3OB31
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-Br.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-C.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-Ca.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-Cl.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-F.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-H.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-I.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-K.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-Mg.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-N.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-Na.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-O.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-P.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-S.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Br-Zn.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-Br.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-C.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-Ca.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-Cl.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-F.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-H.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-I.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-K.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-Mg.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-N.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-Na.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-O.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-P.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-S.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/C-Zn.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-Br.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-C.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-Ca.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-Cl.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-F.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-H.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-I.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-K.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-Mg.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-N.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-Na.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-O.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-P.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-S.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Ca-Zn.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-Br.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-C.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-Ca.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-Cl.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-F.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-H.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-I.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-K.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-Mg.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-N.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-Na.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-O.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-P.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-S.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/Cl-Zn.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-Br.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-C.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-Ca.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-Cl.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-F.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-H.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-I.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-K.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-Mg.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-N.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-Na.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-O.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-P.skf
  • share/gamess-us/auxdata/DFTB/3ob-3-1/F-S.skf

The first 100 are listed.

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