forked from pyscf/pyscf
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathFEATURES
165 lines (112 loc) · 3.58 KB
/
FEATURES
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
* Hartree-Fock (up to ~5000 basis)
- Non-relativistic restricted open-shell, unrestricted HF
- scalar relativistic HF
- 2-component relativistic HF
- 4-component relativistic Dirac-Hartree-Fock
- density fitting HF
- Second order SCF
- General JK contraction function
* DFT (up to ~5000 basis)
- Non-relativistic restricted, restricted open-shell, unrestricted Kohn-Sham
- scalar relativistic DFT
- density fitting DFT
- General XC functional evaluator (for Libxc or XcFun)
- General AO evaluator
* TDDFT
- TDHF
- TDDFT
- TDHF gradients
- TDDFT gradients
* General CASCI/CASSCF solver (up to ~3000 basis)
- State-average CASCI/CASSCF
- State-specific CASCI/CASSCF for excited states
- Multiple roots CASCI
- Support DMRG as plugin CI solver to do DMRG-CASSCF
- Support FCIQMC as plugin CI solver to do FCIQMC-CASSCF
- UHF-based UCASSCF
- Density-fitting CASSCF
- DMET-CAS and AVAS active space constructor
* MP2 (up to ~200 occupied, ~1500 virtual orbitals)
- RHF-based MP2
- RI-MP2
* CCSD (up to ~100 occupied, ~1500 virtual orbitals)
- canonical RCCSD, UCCSD
- canonical RCCSD lambda solver
- CCSD 1-particle and 2-particle density matrices
- CCSD gradients
- EOM-IP/EA/EE-CCSD
* CCSD(T)
- canonical CCSD(T)
- canonical density matrices
- canonical gradients
* CI
- CISD 1, 2-particle density matrices
- Selected-CI
- Selected-CI 1, 2-particle density matrices
* Full CI
- Direct-CI solver for spin degenerated Hamiltonian
- Direct-CI solver for spin non-degenerated Hamiltonian
- 1, and 2-particle transition density matrices
- 1, 2, 3, and 4-particle density matrices
- CI wavefunction overlap
* Gradients
- non-relativistic RHF gradients
- 4-component DHF gradients
- non-relativistic DFT gradients
- non-relativistic CCSD gradients
- non-relativistic TDHF and TDDFT gradients
* Hessian
- non-relativistic RHF hessian
- non-relativistic RKS hessian
* NMR
- non-relativistic RHF NMR shielding
- 4-component DHF NMR shielding
- non-relativistic DFT NMR shielding
* MRPT
- Strongly contracted NEVPT2
- DMRG-NEVPT2
- IC-MPS-PT2
* Extended systems with periodic boundary condition
- gamma point RHF, UHF, RKS, UKS
- gamma point TDDFT, MP2, CCSD
- PBC RHF, UHF, RKS, UKS with k-point sampling
- PBC CCSD with k-point sampling
- PBC AO integrals
- PBC MO integral transformation
- PBC density fitting
- Smearing for mean-field calculation
- Low-dimensional (0D, 1D, 2D) PBC systems
* AO integrals
- Interface to call Libcint library
- 41 types of 1-electron real-GTO integrals
- 29 types of 1-electron spinor-GTO integrals
- 9 types of 2-electron real-GTO integrals
- 33 types of 2-electron spinor-GTO integrals
- 4 types of 3-center 2-electron real-GTO integrals
- 6 types of 3-center 2-electron spinor-GTO integrals
- General basis value evaluator (for numeric integration)
- PBC 1-electron integrals
- PBC 2-electron integrals
* MO integrals
- 2-electron integral transformation for any integrals provided by
Libcint library
- Support for 4-index integral transformation with 4 different orbitals
- PBC 2-electron MO integrals
* Localizer
- Boys
- Edmiston
- Meta-Lowdin
- Natural atomic orbital (NAO)
- Intrinsic atomic orbital (IAO)
- Pipek-Mezey
* D2h symmetry and linear molecule symmetry
- Molecule symmetry detection
- Symmetry adapted basis
- Label orbital symmetry on the fly
- Hot update symmetry information
- Function to symmetrize given orbital space
* Tools
- fcidump
- molden
- cubegen
- Molpro XML reader