DebiChem Molecular Ab Initio Calculations packages

ASCEII는 상관된 방법에 초점을 맞춘 전자 구조 계산 프로그램입니다. 병렬화 프레임워크로 Super Instruction Assembly Language (SIAL)을 사용하는 병렬 후속 제품입니다. 기능은 다음과 같습니다:

다음 방법에 대한 에너지, 분석 기울기 및 분석 헤시안:

• 제한/무제한 스핀 또는 제한 오픈-쉘 Hartree-Fock (HF)
• 2차 Moeller-Plesset 삽관 이론 (MP2)

다음 방법에 대한 에너지 및 분석 기울기:

• 결합 클러스터 싱글 및 더블 (CCSD)

또한 다음 방법에 대한 에너지를 계산할 수 있습니다:

• pertubative 트리플을 가지는 결합 클러스터 싱글 및 더블 (CCSD(T))
• 2차 구성-상호작용 싱글 및 더블 (QCISD)

자극 상태는 다음 방법으로 계산될 수 있습니다:

• 2차 구성 상호작용 싱글 및 더블
• 결합 클라스터 운동 방정식 (EOM-CC)

내부 좌표 지오메트리 최적화 도구도 포함합니다. 분석 기울기를 사용할 수 없을 경우, 유한 차분을 통한 수치적 기울기가 사용됩니다.

BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements.

It can compute energies and gradients for the following methods:

• Hartree-Fock (HF)
• Density-Functional Theory (DFT)
• Second-order Moeller-Plesset perturbation theory (MP2)
• Complete active space SCF (CASSCF)
• Complete active space second order perturbation theory (CASPT2)
• Extended multistate CASPT2 (XMS-CASPT2)

Additionally, it can compute energies for the following methods:

• Configuration-interaction singles (CIS)
• Full configuration-interaction (FCI)
• Multi-state internally contracted multireference configuration-interaction (ic-MRCI)
• N-electron valence-state second order perturbation theory (NEVPT2)
• Active-space decomposition (ASD) for dimers and for multiple sites via density matrix renormalization group (ASD-DMRG)

BAGEL is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies.

BAGEL does not include a disk interface, so computations need to fit in memory.

chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space.

For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals.

When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.

This package installs the executable which parses Hamiltonians in fcidump format, performs DMRG-SCF and DMRG-CASPT2 calculations as specified by the user.

CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics (AIMD) simulations.

CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian calculations as well. Features include:

Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:

• Density-Functional Theory (DFT) energies and forces
• Hartree-Fock (HF) energies and forces
• Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces
• Random Phase Approximation (RPA) energies
• Gas phase or Periodic boundary conditions (PBC)
• Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo- potential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave approach (GPW/GAPW)
• Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core corrected (NLCC) pseudopotentials, or all-electron calculations
• Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE
• Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and HCTH120 as well as the meta-GGA XC functional TPSS
• Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including B3LYP, PBE0 and MCY3
• Double-hybrid XC functionals including B2PLYP and B2GPPLYP
• Additional XC functionals via LibXC
• Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
• Non-local van der Waals corrections for XC functionals including B88-vdW, PBE-vdW and B97X-D
• DFT+U (Hubbard) correction
• Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges (DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and for MP2/RPA via Resolution-of-identity (RI)
• Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS) matrix computation
• Orbital Transformation (OT) or Direct Inversion of the iterative subspace (DIIS) self-consistent field (SCF) minimizer
• Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW)
• Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear scaling of molecular systems
• Excited states via time-dependent density-functional perturbation theory (TDDFPT)

Ab-initio Molecular Dynamics:

• Born-Oppenheimer Molecular Dynamics (BOMD)
• Ehrenfest Molecular Dynamics (EMD)
• PS extrapolation of initial wavefunction
• Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
• Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics (Second-Generation Car-Parrinello Molecular Dynamics (SGCP))

Mixed quantum-classical (QM/MM) simulations:

• Real-space multigrid approach for the evaluation of the Coulomb interactions between the QM and the MM part
• Linear-scaling electrostatic coupling treating of periodic boundary conditions
• Adaptive QM/MM

Further Features include:

• Single-point energies, geometry optimizations and frequency calculations
• Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB) for minimum energy path (MEP) calculations
• Global optimization of geometries
• Solvation via the Self-Consistent Continuum Solvation (SCCS) model
• Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL and PM6 parametrizations, density-functional tight-binding (DFTB) and self-consistent-polarization tight-binding (SCP-TB), with or without periodic boundary conditions
• Classical Molecular Dynamics (MD) simulations in microcanonical ensemble (NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling through velocity rescaling (CSVR) thermostats
• Metadynamics including well-tempered Metadynamics for Free Energy calculations
• Classical Force-Field (MM) simulations
• Monte-Carlo (MC) KS-DFT simulations
• Static (e.g. spectra) and dynamical (e.g. diffusion) properties
• ATOM code for pseudopotential generation
• Integrated molecular basis set optimization

CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).

Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code. By not including pseudo-potentials, Elk can provide very reliable high-precision results and works for every chemical element. Features include:

• FP-LAPW basis with local-orbitals
• APW radial derivative matching to arbitrary orders at muffin-tin surface (super-LAPW, etc.)
• Arbitrary number of local-orbitals allowed (all core states can be made valence for example)
• Total energies resolved into components
• Forces - including incomplete basis set (IBS) and core corrections work with spin-orbit coupling, non-collinear magnetism and LDA+U
• LSDA, GGA and (potential-only) meta-GGA functionals available
• LDA+U: fully localised limit (FLL), around mean field (AFM) and interpolation between the two; works with SOC, NCM and spin-spirals
• Isolated molecules or periodic systems
• Core states treated with the radial Dirac equation
• Spin-orbit coupling (SOC) included in second-variational scheme
• Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
• Fixed spin-moment calculations (with SOC and NCM)
• Time-dependent density functional theory (TDDFT) for linear optical response calculations
• First-order optical response
• Non-linear optical (NLO) second harmonic generation

Elk is parallelized via hybrid OpenMP/OpenMPI.

ErgoSCF is a quantum chemistry program for large-scale self-consistent field calculations. It employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. Linear scaling is achieved not only in terms of CPU usage but also memory utilization. It uses Gaussian basis sets.

It can compute single-point energies for the following methods:

• Restricted and unrestricted Hartree-Fock (HF) theory
• Restricted and unrestricted Kohn-Sham density functional theory (DFT)
• Full Configuration-Interaction (FCI)

The following Exchange-Correlational (XC) density functionals are included:

• Local Density Approximation (LDA)
• Gradient-corrected (GGA) XC functionals BLYP, BP86, PW91 and PBE
• Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP

Further features include:

• Linear response calculations (polarizabilities and excitation energies) for restricted reference densities
• External electric fields
• Electron dynamics via Time-Dependent Hartree-Fock (TDHF)

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).

MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.

It can compute energies and gradients for the following methods:

• Hartree-Fock (HF)
• Density Functional Theory (DFT)
• Second-order Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

• Local MP2 (LMP2)
• Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
• Explicitly-correlated density-fitted coupled-cluster singles doubles (DF-CCSD-F12)
• Explicitly-correlated density-fitted coupled-cluster singles doubles with perturbative triples (DF-CCSD(T)-F12)
• Explicitly-correlated density-fitted complete active space SCF (DF-CASSCF-F12)
• Explicitly-correlated density-fitted multi-reference configuration interaction (DF-MRCI-F12)

It also includes an internal coordinate geometry optimizer.

NWChem은 전산 화학 프로그램 패키지입니다. 대규모 과학 계산 화학 문제를 효율적으로 처리할 수 있는 능력과 고성능 병렬 슈퍼컴퓨터에서 기존에 워크스테이션 클러스터까 지 사용 가능한 병렬 컴퓨팅 리소스의 사용에서 확장가능한 방법을 제공합니다.

NWChem이 처리할 수 있는 것:

• 분자의 높은 정확도의 계산을 위해 가우시안 기초 함수를 사용하는 분자 전자 구조 방법
• 분자, 액체, 결정체, 표면, 반도체, 금속을 계산하기 위한 유사 가능성 평면파 전자 구조 방법
• Ab-initio 및 고전 분자 역학 시뮬레이션
• 혼합된 양자 고전 시뮬레이션
• 수천 개 프로세서에 대한 병렬 스케일링

아래와 같은 특징을 포함합니다:

• 분자 전자 구소 방법, 2차 도함수 분석:
• 제한되거나/제한되지 않는 Hartree-Fock (RHF, UHF)
• 많은 로컬, 비로컬 (그래디언트 보정) 또는 하이브리드 (로컬, 비로컬, HF) 교환 상관 관계 가능성을 사용하는 제한된 밀도 기능 이론 (DFT)
• 분자 전자 구조 방법, 그라디언트 분석:
• 제한된 오픈쉘 Hartree-Fock (ROHF)
• 무제한 밀도 기능 이론 (DFT)
• RHF 및 UHF 참조를 사용하는, 2차 Moeller-Plesset 변화 이론 (MP2)
• ID 근사값 (RI-MP2)의 해상도를 갖는 MP2
• 활성 공간 SCF (CASSCF) 완성
• 시간 종속 밀도 기능 이론 (TDDFE)
• 분자 전자 구조 방법, 단일 포인트 에너지:
• MP2 스핀 컴포넌트 스케일링 방식 (SCS-MP2)
• RHF 및 UHF 참조를 갖는 싱글 및 더블, 트리플 또는 pertubative 트리플 (CCSD, CCSDT, CCSD(T)) 결합 글러스터
• 구성 상호 작용 (CISD, CISDT, CISDTQ)
• 2차 근사 싱글 더블 결합 클러스터 (CC2)
• 주별 다중참조 결합 클러스터 방법 (MRCC) (Brillouin-Wigner (BW-MRCC) 및 Mukherjee (Mk-MRCC) 접근법)
• 분자 전자 구조의 더 많은 특징:
• 전이 상태 검색, 구속 조건 및 최소 에너지 경로를 포함하는 형상 최적화 (Nudged Elastic Band (NEB) 및 Zero Temperature String 방법을 통해)
• 진동 주파수
• RHF, UHF, RDFT 또는 UDFT 참조를 갖는 여기상태를 위한 운동 방정식 (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2, 단일 배열 상호작용 (CIS), 시간종속 HF (TDHF) 및 TDDFT
• 분석 구매를 포함하는, RHF, ROHF, DFT를 위한 도체와 유사한 스크리닝 모델(COSMO)을 사용하는 솔벤트화
• 2 및 3 레이어 ONIOM 방법을 사용하는 하이브리드 계산
• 스핀 궤도 위치를 통해 DFT 에 대한 스핀 프리 및 스핀 궤도 1 전자 Douglas-Kroll 및 0차 정규 근사 (ZORA) 및 1 전자 스핀 궤도 효과를 통한 상대론적 효과
• 유사 포텐셜 평면파 전자 구조:
• 분자, 액체, 결정체, 표면, 반도체 또는 금속을 계산하기 위한 유사 포텐셜 평면파 (PSPW), Projector Augmented Wave (PAW) 또는 밴드 구조 방법
• 전환 상태 검색을 포함하는 기하/유닛 셀 최적화
• 진동 주파수
• LDA, PBE96, PBE0 교환 상관관계 가능성 (제한 및 제한되지 않음)
• SIC, pert-OEP, Hartree-Fock, 및 하이브리드 기능 (제한 및 제한되지 않음)
• 세미코어 교정을 갖는 Hamann, Troullier-Martins 및 Hartwigsen-Goedecker-Hutter 평균 보존 유사 포텐셜
• 파동 함수, 밀도, 정전기 및 Wannier 플로팅
• 밴드 구조 및 상태 생성 밀도
• 제1원리 순이론 분자 역학 (CPMD):
• 일정한 에너지 및 일정한 온도 역학
• 통합을 위한 Verlet 알고리즘
• 직교 좌표에 기하학 제약 조건
• 고전 분자 역학 (MD):
• 단일 구성 에너지 평가
• 에너지 회소화
• 분자 역학 시뮬레이션
• 자유 에너지 시뮬레이션 (단일 및/또는 이중 토폴로지, 이중 와이드 샘플링, 및 분리 시프트 스케일링 옵션을 갖는 다단계 열역학적 섭동 (MSTP) 또는 다중설정 열역학 집적화 (MCIT) 방법)
• 효과적인 쌍 전위, 1차 분극, 자가 일치 분극, 부드러운 입자 메쉬 Ewald (SPME), 주기적인 경계 조건 및 SHAKE 제약 조건을 제공하는 Force 필드
• 혼합된 양자 고전:
• 혼합된 양자 역학 및 분자 역학 (QM/MM) 최소화 및 분자 역학 시뮬레이션
• 그라디언트를 반환하는 양자 역학 방법 중에서 하나를 사용하는 양자 분자 역학 시뮬레이션.

이 패키지는 예제 입력 스크립트를 제공하며 아키텍처에 대한 기본 MPI 구현을 위해 빌드된 nwchem에 의존합니다.

기본 MPI는 대부분 데비안 시스템을 위한 openmpi입니다. OpenMPI는 멀티 노드에 nwchem을 실행하는데 문제가 있는 것으로 알려져 있습니다. 클러스터 계산을 사용해서 대규모 분자를 계산해야 하는 경우, nwchem-mpich에서 제공하는 MPICH 빌드를 대신 사용하기를 원할 수도 있습니다.

The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

It can compute energies, gradients and hessians for the following methods:

• Hartree-Fock SCF (HF)
• Complete active space SCF (CASSCF)

It can compute energies and gradients for the following methods:

• Hartree-Fock (HF)
• Density-Functional Theory (DFT)
• Second-order Moeller-Plesset perturbation theory (MP2)
• Complete and restricted active space SCF (CASSCF/RASSCF)

Additionally, it can compute energies for the following methods:

• Closed shell Moeller-Plesset perturbation theory (MP2)
• Complete active space second order perturbation theory (CASPT2)
• Coupled-cluster singles doubles (CCSD), optionally wihth Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI)
• CD/RI Coupled-cluster singles doubles with perturbative triples (CCSD(T))
• Density Matrix Renormalization Group SCF (DMRG-SCF)

PSI3은 제1원리 계산 프로그램입니다. 이 프로그램은 특히 고도로 연관된 기술을 사용하여 중간 분자에 대한 작은 성질을 정밀하게 계산하도록 설계되었습니다.

이 프로그램은 다음과 같은 방법을 위해 에너지와 변화도를 계산할 수 있습니다:

• 닫힌 쉘과 일반적으로 제한된 열린 쉘 하트리-폭 (RHF/ROHF) (RHF에 대한 분석 헤센 포함)
• 폐각 Moeller-Plesset pertubation 이론 (MP2)
• 완전한 활동 공간 SCF (CASSCF)
• Coupled-cluster singles doubles (CCSD)
• Coupled-cluster singles doubles with pertubative triples (CCSD(T)) (오직 제한되지 않는 (UHF) 참조 파동 함수를 위해)

추가로, 이 프로그램은 다음과 같은 방법을 위해 에너지를 계산할 수 있습니다:

• 무제한 열린 쉘 하트리-폭 (UHF)
• 닫힌/열린 쉘 Moeller-Plesset의 pertubation 이론 (MP2)
• 폐각 명시적 상관 관계 MP2 이론 (MP2-R12) 및 스핀 구성 요소 확장 MP2 이론 (SCS-MP2)
• 다중 참조 구성 상호 작용 (MRCI)
• Coupled-cluster singles doubles with pertubative triples (CCSD(T))
• 2/3차 근사 coupled-cluster singles doubles (CC2/CC3)
• 다중 참조 coupled-cluster singles doubles (MRCCSD)
• 닫힌 쉘과 일반적으로 제한된 열린 쉘 운동 방정식 coupled-cluster singles doubles (EOM-CCSD)

추가적인 기능으로 다음을 포함합니다:

• 유연하고, 모듈형이며 그리고 사용자 정의가 가능한 입력 형식
• CC2/CC3, EOM-CCSD, CASSCF and MRCI 및 MRCCSD 방법을 통한 흥분 상태 계산
• 내부 좌표 기하학 최적화
• 고주파 주파수 계산
• 쌍극자 / 사극자 능률, 자연 궤도, 정전기 전위, 미세 커플링 상수 또는 스핀 밀도와 같은 1 전자 특성
• 효율성을 높이기 위한 분자 포인트 그룹 대칭의 활용

PSI4 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques. PSI4 is the parallelized successor of PSI3 and includes many state-of-the-art theoretical methods.

It can compute energies, gradients and hessians for the following methods:

• Restricted Hartree-Fock (RHF)

It can compute energies and gradients for the following methods:

• Restricted, unrestricted and general restricted open shell Hartree-Fock (RHF/ROHF)
• Restricted, unrestricted and general restricted open shell Densitry-Functional Theory, including density-fitting (DF-DFT)
• Density Cumulant Functional Theory (DCFT)
• Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
• Density-fitted Orbital-Optimized MP2 theory (DF-OMP2)
• (Orbital-Optimized) MP3 theory (OMP3/MP3)
• Coupled-cluster singles doubles (CCSD)
• Density-fitted coupled-cluster singles doubles (DF-CCSD) and with perturbative triples (DF-CCSD(T))
• Second-order approximate coupled-cluster singles doubles (CC2)
• Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)

Additionally, it can compute energies for the following methods:

• Spin-component scaled MP2 theory (SCS-MP2)
• Fourth order Moeller-Plesset perturbation theory (MP4)
• Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
• Density-fitted complete active space SCF (DF-CASSCF)
• Configuration-interaction singles doubles (CISD)
• Full configuration-interaction (FCI)
• Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD)
• Closed-shell Density-fitted Coupled-cluster singles doubles with perturbative triples (DF-CCSD(T))
• Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
• Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD)
• Mukherjee Multireference coupled-cluster singles doubles with perturbative triples theory (mk-MRCCSD(T))
• Second order algebraic-diagrammatic construction theory (ADC(2))
• Quadratic configuration interaction singles doubles (QCISD)
• Quadratic configuration interaction singles doubles with perturbative triples (QCISD(T))
• Density Matrix Renormalization Group SCF (DMRG-SCF), CASPT2 (DMRG-CASPT2) and CI (DMRG-CI)

Further features include:

• Flexible, modular and customizable input format via Python
• Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and mk-MRCC methods
• Utilization of molecular point-group symmetry to increase efficiency
• Internal coordinate geometry optimizer
• Harmonic frequencies calculations (via finite differences)
• Potential surface scans
• Counterpoise correction
• One-electron properties like dipole/quadrupole moments, transition dipole moments, natural orbitals occupations or electrostatic potential
• Composite methods like complete basis set extrapolation or G2/G3
• Scalar-relativistic corrections via two-component approach (X2C)