The FreeBSD Ports Archive
FreeBSD science  : psi3
An electronic structure programs for high-accuracy computations
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.
http://www.psicode.org/
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psi3 history
v. 1.18
date: 2007/10/04 02:24:28; author: edwin; state: Exp; lines: +0 -4
Remove always-false/true conditions based on OSVERSION 500000
v. 1.17
date: 2007/09/30 04:47:23; author: linimon; state: Exp; lines: +2 -2
Switch autoconf dependencies from 2.53 or 2.59 to 2.61.
PR: ports/116639
Submitted by: aDe
v. 1.16
date: 2007/01/12 10:51:44; author: maho; state: Exp; lines: +5 -3
* Only use gfrotran42. not using gcc42.
* Bump portrevision.
v. 1.15
date: 2007/01/09 22:57:04; author: maho; state: Exp; lines: +3 -2
*bump port revision
*use gfortran compiled atlas/blas/lapack
v. 1.14
date: 2007/01/09 15:18:31; author: maho; state: Exp; lines: +18 -5
Migrate to gfortran.
BLAS is now user settable (math/blas or math/atlas).
v. 1.13
date: 2006/05/13 04:14:57; author: edwin; state: Exp; lines: +0 -1
Remove USE_REINPLACE from all categories starting with S
v. 1.12
date: 2005/11/15 06:50:53; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.11
date: 2005/10/30 10:30:50; author: maho; state: Exp; lines: +3 -5
update to 3.2.3
v. 1.10
date: 2005/03/29 01:22:48; author: maho; state: Exp; lines: +0 -2
Fix build
pdf files are updated without changing the version number.
Recently psi3 3.2.2 has been released, and users manual,
programmers manual and installation doc pdfs are updated accordingly.
This is tempral fix and we must update to 3.2.2 soon.
Submitted by: kris via pointyhat
Approved by: portmgr (marcus)
v. 1.9
date: 2005/03/26 07:04:48; author: kris; state: Exp; lines: +2 -0
BROKEN: Size mismatch
Approved by: portmgr (kris)
v. 1.8
date: 2004/12/11 21:47:36; author: kris; state: Exp; lines: +4 -0
BROKEN on 4.x: Does not compile
v. 1.7
date: 2004/11/23 02:16:19; author: maho; state: Exp; lines: +3 -1
Fix build with WITH_OPTIMIZED_FLAGS defined
PR: 74013
Submitted by: Jie Gao
v. 1.6
date: 2004/09/03 02:43:49; author: maho; state: Exp; lines: +2 -2
Fix build on 5-STABLE
Submitted by: pointyhat
v. 1.5
date: 2004/07/01 17:06:40; author: ade; state: Exp; lines: +1 -1
Autotools cleanup. Remove autoconf257 (259), automake17 (18), and
libtool14 (13/15).
PR: 67768
Submitted by: ade
Approved by: 4-exp bento runs (thanks, kris!)
v. 1.4
date: 2004/06/16 07:14:49; author: maho; state: Exp; lines: +1 -1
update to 3.2.1
v. 1.3
date: 2004/05/06 19:49:53; author: maho; state: Exp; lines: +8 -8
Make portlint happy by replacing space to tab
PR: 65409
Submitted by: trevor
v. 1.2
date: 2004/03/19 10:02:05; author: maho; state: Exp; lines: +10 -2
1) add documents
2) add note for citation in pkg-message
v. 1.1
date: 2004/03/19 09:32:49; author: maho; state: Exp;
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.
=============================================================================
v. 1.18
date: 2007/10/04 02:24:28; author: edwin; state: Exp; lines: +0 -4
Remove always-false/true conditions based on OSVERSION 500000
v. 1.17
date: 2007/09/30 04:47:23; author: linimon; state: Exp; lines: +2 -2
Switch autoconf dependencies from 2.53 or 2.59 to 2.61.
PR: ports/116639
Submitted by: aDe
v. 1.16
date: 2007/01/12 10:51:44; author: maho; state: Exp; lines: +5 -3
* Only use gfrotran42. not using gcc42.
* Bump portrevision.
v. 1.15
date: 2007/01/09 22:57:04; author: maho; state: Exp; lines: +3 -2
*bump port revision
*use gfortran compiled atlas/blas/lapack
v. 1.14
date: 2007/01/09 15:18:31; author: maho; state: Exp; lines: +18 -5
Migrate to gfortran.
BLAS is now user settable (math/blas or math/atlas).
v. 1.13
date: 2006/05/13 04:14:57; author: edwin; state: Exp; lines: +0 -1
Remove USE_REINPLACE from all categories starting with S
v. 1.12
date: 2005/11/15 06:50:53; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.11
date: 2005/10/30 10:30:50; author: maho; state: Exp; lines: +3 -5
update to 3.2.3
v. 1.10
date: 2005/03/29 01:22:48; author: maho; state: Exp; lines: +0 -2
Fix build
pdf files are updated without changing the version number.
Recently psi3 3.2.2 has been released, and users manual,
programmers manual and installation doc pdfs are updated accordingly.
This is tempral fix and we must update to 3.2.2 soon.
Submitted by: kris via pointyhat
Approved by: portmgr (marcus)
v. 1.9
date: 2005/03/26 07:04:48; author: kris; state: Exp; lines: +2 -0
BROKEN: Size mismatch
Approved by: portmgr (kris)
v. 1.8
date: 2004/12/11 21:47:36; author: kris; state: Exp; lines: +4 -0
BROKEN on 4.x: Does not compile
v. 1.7
date: 2004/11/23 02:16:19; author: maho; state: Exp; lines: +3 -1
Fix build with WITH_OPTIMIZED_FLAGS defined
PR: 74013
Submitted by: Jie Gao
v. 1.6
date: 2004/09/03 02:43:49; author: maho; state: Exp; lines: +2 -2
Fix build on 5-STABLE
Submitted by: pointyhat
v. 1.5
date: 2004/07/01 17:06:40; author: ade; state: Exp; lines: +1 -1
Autotools cleanup. Remove autoconf257 (259), automake17 (18), and
libtool14 (13/15).
PR: 67768
Submitted by: ade
Approved by: 4-exp bento runs (thanks, kris!)
v. 1.4
date: 2004/06/16 07:14:49; author: maho; state: Exp; lines: +1 -1
update to 3.2.1
v. 1.3
date: 2004/05/06 19:49:53; author: maho; state: Exp; lines: +8 -8
Make portlint happy by replacing space to tab
PR: 65409
Submitted by: trevor
v. 1.2
date: 2004/03/19 10:02:05; author: maho; state: Exp; lines: +10 -2
1) add documents
2) add note for citation in pkg-message
v. 1.1
date: 2004/03/19 09:32:49; author: maho; state: Exp;
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.
=============================================================================
v. 1.18
date: 2007/10/04 02:24:28; author: edwin; state: Exp; lines: +0 -4
Remove always-false/true conditions based on OSVERSION 500000
v. 1.17
date: 2007/09/30 04:47:23; author: linimon; state: Exp; lines: +2 -2
Switch autoconf dependencies from 2.53 or 2.59 to 2.61.
PR: ports/116639
Submitted by: aDe
v. 1.16
date: 2007/01/12 10:51:44; author: maho; state: Exp; lines: +5 -3
* Only use gfrotran42. not using gcc42.
* Bump portrevision.
v. 1.15
date: 2007/01/09 22:57:04; author: maho; state: Exp; lines: +3 -2
*bump port revision
*use gfortran compiled atlas/blas/lapack
v. 1.14
date: 2007/01/09 15:18:31; author: maho; state: Exp; lines: +18 -5
Migrate to gfortran.
BLAS is now user settable (math/blas or math/atlas).
v. 1.13
date: 2006/05/13 04:14:57; author: edwin; state: Exp; lines: +0 -1
Remove USE_REINPLACE from all categories starting with S
v. 1.12
date: 2005/11/15 06:50:53; author: ade; state: Exp; lines: +1 -1
Mass-conversion to the USE_AUTOTOOLS New World Order. The code present
in bsd.autotools.mk essentially makes this a no-op given that all the
old variables set a USE_AUTOTOOLS_COMPAT variable, which is parsed in
exactly the same way as USE_AUTOTOOLS itself.
Moreover, USE_AUTOTOOLS has already been extensively tested by the GNOME
team -- all GNOME 2.12.x ports use it.
Preliminary documentation can be found at:
http://people.FreeBSD.org/~ade/autotools.txt
which is in the process of being SGMLized before introduction into the
Porters Handbook.
Light blue touch-paper. Run.
v. 1.11
date: 2005/10/30 10:30:50; author: maho; state: Exp; lines: +3 -5
update to 3.2.3
v. 1.10
date: 2005/03/29 01:22:48; author: maho; state: Exp; lines: +0 -2
Fix build
pdf files are updated without changing the version number.
Recently psi3 3.2.2 has been released, and users manual,
programmers manual and installation doc pdfs are updated accordingly.
This is tempral fix and we must update to 3.2.2 soon.
Submitted by: kris via pointyhat
Approved by: portmgr (marcus)
v. 1.9
date: 2005/03/26 07:04:48; author: kris; state: Exp; lines: +2 -0
BROKEN: Size mismatch
Approved by: portmgr (kris)
v. 1.8
date: 2004/12/11 21:47:36; author: kris; state: Exp; lines: +4 -0
BROKEN on 4.x: Does not compile
v. 1.7
date: 2004/11/23 02:16:19; author: maho; state: Exp; lines: +3 -1
Fix build with WITH_OPTIMIZED_FLAGS defined
PR: 74013
Submitted by: Jie Gao
v. 1.6
date: 2004/09/03 02:43:49; author: maho; state: Exp; lines: +2 -2
Fix build on 5-STABLE
Submitted by: pointyhat
v. 1.5
date: 2004/07/01 17:06:40; author: ade; state: Exp; lines: +1 -1
Autotools cleanup. Remove autoconf257 (259), automake17 (18), and
libtool14 (13/15).
PR: 67768
Submitted by: ade
Approved by: 4-exp bento runs (thanks, kris!)
v. 1.4
date: 2004/06/16 07:14:49; author: maho; state: Exp; lines: +1 -1
update to 3.2.1
v. 1.3
date: 2004/05/06 19:49:53; author: maho; state: Exp; lines: +8 -8
Make portlint happy by replacing space to tab
PR: 65409
Submitted by: trevor
v. 1.2
date: 2004/03/19 10:02:05; author: maho; state: Exp; lines: +10 -2
1) add documents
2) add note for citation in pkg-message
v. 1.1
date: 2004/03/19 09:32:49; author: maho; state: Exp;
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.
=============================================================================
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