[ 源代码： psicode ]
软件包：psi3（3.4.0-6 以及其他的）
Quantum Chemical Program Suite
PSI3 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF) (including analytical hessians for RHF) * Closed shell Moeller-Plesset pertubation theory (MP2) * Complete active space SCF (CASSCF) * Coupled-cluster singles doubles (CCSD) * Coupled-cluster singles doubles with pertubative triples (CCSD(T)) (only for unrestricted (UHF) reference wavefunctions)
Additionally, it can compute energies for the following methods:
* Unrestricted open shell Hartree-Fock (UHF) * Closed/open shell Moeller-Plesset pertubation theory (MP2) * Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component scaled MP2 theory (SCS-MP2) * Multireference configuration-interaction (MRCI) * Coupled-cluster singles doubles with pertubative triples (CCSD(T)) * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3) * Multireference coupled-cluster singles doubles (MRCCSD) * Closed shell and general restricted open shell equation-of-motion coupled- cluster singles doubles (EOM-CCSD)
Further features include:
* Flexible, modular and customizable input format * Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and MRCCSD methods * Internal coordinate geometry optimizer * Harmonic frequencies calculations * One-electron properties like dipole/quadrupole moments, natural orbitals, electrostatic potential, hyperfine coupling constants or spin density * Utilization of molecular point-group symmetry to increase efficiency
其他与 psi3 有关的软件包
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虚包由这些包填实： libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.4)
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
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- dep: libgcc1 (>= 1:3.5)
- 软件包暂时不可用
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- dep: libgfortran5 (>= 8)
- Runtime library for GNU Fortran applications
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虚包由这些包填实： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libstdc++6 (>= 5.2)
- GNU 标准 C++ 库，第3版