aces3 3.0.6-7 source package in Ubuntu
Changelog
aces3 (3.0.6-7) unstable; urgency=high [ Michael Banck ] * debian/patches/exit_impossible_seq_jobs_gracefully.patch: New patch, prints a helpful error message and quits if a job type is requested which cannot be run sequentially (Closes: #687266). * debian/patches/ignore_invalid_message_nind.patch: New patch, if a message of type ``server_barrier_signal'' or ``server_quit_msgtype'' arrives, ignore if the value of the ``nind'' field is invalid (Closes: #687264). -- Michael Banck <email address hidden> Mon, 22 Apr 2013 10:44:02 +0200
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any
- Section:
- science
- Urgency:
- Very Urgent
See full publishing history Publishing
Series | Published | Component | Section |
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Downloads
File | Size | SHA-256 Checksum |
---|---|---|
aces3_3.0.6-7.dsc | 1.3 KiB | 1200dba65209a07e644829ad8a8568c1a20c7cee6b06aa62b5df3c5ba5658036 |
aces3_3.0.6.orig.tar.gz | 9.2 MiB | 82c7156f5e662c50dc3ef8dc2f1a226a7d285912ea278c15e40556bfa3c825b8 |
aces3_3.0.6-7.debian.tar.gz | 10.0 KiB | fc08b500f2feade518747a042f8543b711cbcf2aa5c95d4149337a5ec0f812da |
Available diffs
- diff from 3.0.6-6 to 3.0.6-7 (1.1 KiB)
No changes file available.
Binary packages built by this source
- aces3: Advanced Concepts in Electronic Structure III
ACESIII is an electronic structure calculation program with a focus on
correlated methods. It is the parallel successor to ACESII, employing the
Super Instruction Assembly Language (SIAL) as parallelization framework.
Features include:
.
Energies, analytic gradients and analytic hessians for the following methods:
* Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
* Second-order Moeller-Plesset pertubation theory (MP2)
.
Energies and analytic gradients for the following methods:
* Coupled cluster singles and doubles (CCSD)
.
Additionally, it can compute energies for the following methods:
* Coupled cluster singles and doubles with pertubative triples (CCSD(T))
* Quadratic configuration-interaction singles and doubles (QCISD)
.
Excited states can be calculated by the following methods:
* Qadratic configuration interaction singles and doubles
* Coupled cluster equation-of-motion (EOM-CC)
.
It also includes an internal coordinate geometry optimizer. If analytic
gradients are not available, numerical gradients via finite differences are
used.