forked from jeffhammond/nwchem-git-svn-deprecated
-
Notifications
You must be signed in to change notification settings - Fork 0
/
release.notes.4.7
105 lines (83 loc) · 4.71 KB
/
release.notes.4.7
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
NWChem Version 4.7 Release Notes
(Also available at
http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.4.7.html)
NOTE: These release notes are not a substitute for reading the User Manual!
They are meant to give a thumbnail sketch of the new capabilities and bug
fixes that are available in NWChem Version 4.7. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence.
The changes for version 4.7 are listed at the bottom of this file.
A completely new QM/MM module that interfaces between classical molecular mechanics and quantum
mechanical modules is now available in NWChem. The user is referred to the User Manual for more
information.
Additional major additions to the capabilities include:
o Properties module expanded with additional NMR properties for both SCF and DFT:
- Hyperfine coupling (Fermi-Contact and Spin-Dipole expectation values)
- Indirect spin-spin coupling
- Shielding now also available for DFT wave functions
o task property now requires the specification of the theory (scf or dft), making the
calculation of properties a single task instead of two (task scf; task property)
o Ability to use driver for optimization and transition states search for quantum region
o Self-consistent evaluation of metaGGA energies have been implemented in the DFT module.
o Prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) added to PSPW
Again, for each of these capabilities, the user is referred to the User Manual
for more information.
Listed below are the other major and many minor changes for each module
with significant changes. These descriptions are somewhat terse and more
information is generally available in the User Manual.
CCSD(T):
o Restart capability, allowing user to start triples without redoing CCSD, has been added
COSMO:
o Limitations on number of surface charges has been removed
o Spherical basis sets can be used
DFT:
o Self-consistent evaluation of metaGGA energies have been
implemented in the DFT module.
Geometry:
o Maximum number of QM atoms increased to 3000.
Integrals:
o Memory management of integrals has been improved
NBO:
o The NBO module has been removed from 4.7
o However the NBO interface that produces files digestible by the standalone NBO is still there.
NWPW:
o Pseudoptential library: most of the periodic table is now
included in pspw_default. The size of the PAW library files has been reduced.
o CPI and TETER formated pseudopotential are now readable in PSPW and BAND
o Hilbert decomposed FFT added to PSPW and PAW
o Numerical stresses added to PSPW, BAND and PAW
o PSPW: sic exchange-correlation functionals (xc = lda-sic, lda-0.4sic, pbe96-sic, pbe96-0.4sic)
o PSPW: projected density of states (DOS)
o PSPW: Velocity and Temperature simulated annealing algorithms in PSPW Car-Parrinello
o PSPW: prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf)
o PSPW: prototye center of rotation contraint added to PSPW Car-Parrinello
o PSPW: prototye fractional occupation
o BAND: faster lmbfgs minimizer and band-by-band minimizer added
o BAND: Density of states(DOS) and DOS integration
o BAND: Band structure code for plotting band structures including virtual orbital
o PAW: faster conjugate-gradient and lmbfgs minimizers
o PAW: 1d paw basis generator added
o PAW: local pseudopotential added to .jpp files for faster restarting
o PAW: prototype radial grid parallization
o BUG FIX: translation constraint fixed in PSPW and PAW Car-Parrinello
o BUG FIX: PBE96 semicore stress (analytitic) fixed in PSPW
Properties:
o All properties can now be calculated with spherical basis sets
o All properties can be calculated with SCF and DFT wave functions
o Task property has changed to Task <theory> property (theory = scf or dft)
o New propeties were added (see new capabilities above)
o Improved linear response for NMR shielding, quick convergence
QMMM:
o New interface between classical molecular mechanics and quantum mechanical modules
o Major improvements in handling link atoms
o Ability to use driver for optimization and transition states search for quantum region
o Ability to fix atoms in the quantum region using classical molecular mechanics module
o Computation of partial numerical hessian and frequencies for the quantum region
TDDFT:
o BUG FIX: wrong use of symmetry in non abelian point groups. Now
NWChem bails out when TDDFT is run on non abelain point groups.
o reduced memory requirements
A general FAQ is available at
http://www.emsl.pnl.gov/docs/nwchem/support/faq/NWChem_FAQ.html
A complete list of Known Bugs is available at
http://www.emsl.pnl.gov/docs/nwchem/support/known_bugs.4.7.html