Package: aces3 (3.0.8-9 and others)
Links for aces3
Debian Resources:
Download Source Package aces3:
Maintainers:
External Resources:
- Homepage [www.qtp.ufl.edu]
Similar packages:
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.
Other Packages Related to aces3
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- dep: aces3-data (>= 3.0.8)
- Advanced Concepts in Electronic Structure III
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- or libblas.so.3
- virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libc6 (>= 2.34) [not alpha, ia64, sh4]
- GNU C Library: Shared libraries
also a virtual package provided by libc6-udeb
- dep: libc6 (>= 2.36) [sh4]
-
- dep: libc6.1 (>= 2.29) [alpha]
- GNU C Library: Shared libraries
also a virtual package provided by libc6.1-udeb
- dep: libc6.1 (>= 2.37) [ia64]
-
- dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]
- Asynchronous event notification library (core)
-
- dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]
- Asynchronous event notification library (pthreads)
-
- dep: libgcc-s1 (>= 4.0) [not hppa, i386, ia64, m68k]
- GCC support library
- dep: libgcc-s1 (>= 4.2) [i386, ia64]
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- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC support library
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- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC support library
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- dep: libgfortran5 (>= 8)
- Runtime library for GNU Fortran applications
-
- dep: libhwloc15 (>= 2.10.0) [sparc64]
- Hierarchical view of the machine - shared libs
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- or liblapack.so.3
- virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libopenmpi3 (>= 4.1.4) [alpha, m68k, sh4]
- high performance message passing library -- shared library
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- dep: libopenmpi3t64 (>= 4.1.6) [not alpha, m68k, sh4]
- high performance message passing library -- shared library
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- dep: libstdc++6 (>= 13.1) [not alpha, m68k, sh4]
- GNU Standard C++ Library v3
- dep: libstdc++6 (>= 5.2) [alpha, m68k, sh4]
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- dep: libunwind8 [ia64]
- library to determine the call-chain of a program - runtime
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- dep: zlib1g (>= 1:1.1.4) [sparc64]
- compression library - runtime
Download aces3
Architecture | Version | Package Size | Installed Size | Files |
---|---|---|---|---|
alpha (unofficial port) | 3.0.8-9 | 40,422.4 kB | 143,877.0 kB | [list of files] |
amd64 | 3.0.8-9+b1 | 39,211.2 kB | 125,205.0 kB | [list of files] |
arm64 | 3.0.8-9+b1 | 40,695.9 kB | 162,360.0 kB | [list of files] |
armel | 3.0.8-9+b1 | 44,344.3 kB | 188,945.0 kB | [list of files] |
armhf | 3.0.8-9+b1 | 45,912.4 kB | 172,081.0 kB | [list of files] |
hppa (unofficial port) | 3.0.8-9+b1 | 39,945.9 kB | 243,938.0 kB | [list of files] |
i386 | 3.0.8-9+b1 | 40,217.7 kB | 134,519.0 kB | [list of files] |
ia64 (unofficial port) | 3.0.8-9+b1 | 47,007.6 kB | 251,361.0 kB | [list of files] |
m68k (unofficial port) | 3.0.8-9 | 39,332.4 kB | 104,657.0 kB | [list of files] |
mips64el | 3.0.8-9+b1 | 40,239.1 kB | 162,720.0 kB | [list of files] |
ppc64 (unofficial port) | 3.0.8-9+b1 | 39,313.8 kB | 164,987.0 kB | [list of files] |
ppc64el | 3.0.8-9+b1 | 40,087.6 kB | 163,384.0 kB | [list of files] |
riscv64 | 3.0.8-9+b2 | 48,075.4 kB | 181,375.0 kB | [list of files] |
s390x | 3.0.8-9+b1 | 42,882.6 kB | 138,623.0 kB | [list of files] |
sh4 (unofficial port) | 3.0.8-9 | 42,884.8 kB | 156,081.0 kB | [list of files] |
sparc64 (unofficial port) | 3.0.8-9+b1 | 42,665.4 kB | 264,703.0 kB | [list of files] |
x32 (unofficial port) | 3.0.8-9+b1 | 38,337.8 kB | 125,068.0 kB | [list of files] |