# Source: mpqc # Package: mpqc # Versions: mpqc (2.3.1-19), mpqc (2.3.1-20), mpqc (2.3.1-21), mpqc (2.3.1-22), mpqc (2.3.1-22+b1), mpqc (2.3.1-22+b2) # This Description is active # Prioritize: 48 Description: Massively Parallel Quantum Chemistry Program MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion. . It can compute energies and gradients for the following methods: * Closed shell and general restricted open shell Hartree-Fock (HF) * Density Functional Theory (DFT) * Closed shell second-order Moeller-Plesset perturbation theory (MP2) . Additionally, it can compute energies for the following methods: * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12) * Second order open shell pertubation theory (OPT2[2]) * Z-averaged pertubation theory (ZAPT2) . It also includes an internal coordinate geometry optimizer. . MPQC is built upon the Scientific Computing Toolkit (SC). Description-ko: Massively Parallel Quantum Chemistry 프로그램 MPQC는 ab-inito 양자 화학 프로그램입니다. 이 프로그램은 특히 높은 병렬 방식 에 미분자 계산을 위해 설계되었습니다. . . 이 프로그램은 또한 내부적으로 배위의 기하학 옵티마이저를 포함합니다. . MPQC는 Scientific Computing Toolkit (SC)위에서 제작되었습니다. . MPQC는 Scientific Computing Toolkit (SC)위에서 제작되었습니다. # other Descriptions of the mpqc package with a translation in ko: # # Description-id: 127876 https://ddtp.debian.org/ddt.cgi?desc_id=127876 # patch https://ddtp.debian.org/ddt.cgi?diff1=127876&diff2=267660&language=ko # This Description was in jessie from 2013-08-08 to 2018-06-26; # This Description was in wheezy from 2012-03-16 to 2016-06-07; # This Description was in sid from 2012-03-03 to 2019-02-07; # This Description was in stretch from 2015-05-03 to 2020-07-21; # This Description was in buster from 2017-07-28 to 2019-02-11; # # Description-id: 51813 https://ddtp.debian.org/ddt.cgi?desc_id=51813 # patch https://ddtp.debian.org/ddt.cgi?diff1=51813&diff2=267660&language=ko # This Description was in squeeze from 2009-02-16 to 2014-07-22; # This Description was in etch from 2009-10-02 to 2011-07-22; # This Description was in lenny from 2009-10-02 to 2011-07-22; # This Description was in sid from 2008-07-28 to 2011-09-28; # This Description was in wheezy from 2011-02-12 to 2011-10-08; #