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

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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

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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.