General-order electric and geometrical derivatives through a combination of the OpenRSP library and HODI integral routines (alpha version, HF only)
Tests on PCM static and dynamic first hyperpolarizability
Tests on PCM Two Photon Absorption
Tests on PCM static and dynamic second hyperpolarizability (only HF)
SVD solver option for df-J
ADMM basis sets and electrical response properties
Multilayer DEC (ML-DEC) scheme for combinations of HF, RI-MP2, CCSD, and CCSD(T)
Changed
Docker images for CI. The image now used is based on Ubuntu 16.04 and includes GCC 5.3.1, OpenMPI 1.10 and MKL 2017.4.239. The Dockerfile can be found here.
Fixed
setup script, test script, compilations framework, and more, compatible with Python 3.
Bugfix for .MNF_SO (mean-field spin-orbit, AMFI) when basis set has big exponents (>10^9).
这一条有点用，尤其是算金属配合物体系的SOC或者类似问题的时候。
[2018.0] (2018-11-19)
New features added
New parallel 2-electron integral transformation .FCKTRA (H. J. Aa. Jensen).
Triplet excitation energies and polarizabilities with the AO-SOPPA code (P. A. B. Haase).
Analytical PE-HF/DFT molecular gradients (see e.g. test/pehf_geoopt for example of input).
Reference: N. H. List, M. T. B. Beerepoot, J. M. H. Olsen, B. Gao, K. Ruud, H. J. Aa. Jensen, and J. Kongsted. J. Chem. Phys. 142, 034119 (2015).
Freezing atoms in geometry optimization (N. H. List and H. J. Aa. Jensen).
(See e.g. test/geoopt_freeze for example of input.)
Effective external field (EEF) for one- and two-photon absorption in PE-HF/DFT calculations.
Reference: N. H. List, H. J. Aa. Jensen, and J. Kongsted. Phys. Chem. Chem. Phys. 18, 10070 (2016).
Remove the most diffuse virtual orbitals after SCF or MCSCF (new .VIRTRUNC option).
Add purely classical multipole-multipole interaction energy in PE-QM calculations (which can be skipped using the .SKIPMUL keyword under the *PEQM section).
Add basic frozen density embedding (FDE) functionality (A. Gomes, C. Jacob, L. Visscher).
Dipole velocity complex linear polarizability with test rsp_cpp_veloci (N. H. List).
Resonant-convergent (damped) cubic response at HF/DFT levels (T. Fahleson and P. Norman)
Reference: T. Fahleson and P. Norman. J. Chem. Phys. 147, 144109 (2017).
Fixed
Nuclear model keyword .NUCMOD was ignored, now the Gaussian nuclear model used in the Dirac program can be used in Dalton.
Open-shell DFT is not implemented for many derivative properties in **PROPERTIES, dalton now quits.
Bugfix for .MNF_SO (mean-field spin-orbit, AMFI) when basis set has big exponents (>10^9).
Open-shell doublet ROKS DFT geometry optimization.
Fix of .GSPOL for parallel PE-QM quadratic response.
Corrected text about elimination of some two-photon transitions between excited states
because they were duplicates (text had "Third order" instead of "Second order").
Bugfixes for CC2 in environments (incl. external fields) by Ove Christiansen.
Bugfix for .TDA for MCSCF (i.e. zero B matrix in linear response in **RESPONSE).
Bugfix for .GASCI after .HSROHF
Fix of several library basis sets that were not read correctly for some atoms, which caused Dalton to abort.
Now a .G-TENSOR calculation in **RESPONSE:*ESR module with a CI wave function does not abort.
Changed
OK to run ECD or OECD with SOPPA.
More documentation of .STEX in manual.
Default induced-dipole solver in polarizable embedding (through .PEQM keyword) is changed to JI/DIIS method, which improves parallel scaling performance, and default convergence threshold for induced dipoles is changed 1.0⋅10−8>∣μ[k]−μ[k−1]∣1.0\cdot10^{-8}>|\mu^{[k]}-\mu^{[k-1]}|1.0⋅10−8>∣μ[k]−μ[k−1]∣ where μ\muμ is a vector containing all induced dipoles and kkk is the iteration index.
Minimum CMake version is now v3.1.
Deprecated
Environment variable DALTON_NUM_MPI_PROCS is deprecated and will be removed in future releases, use DALTON_LAUNCHER instead作者Author: sobereva 时间: 2018-11-21 00:26
abin 发表于 2018-11-20 21:51
Bugfix for .MNF_SO (mean-field spin-orbit, AMFI) when basis set has big exponents (>10^9).[/backcolo ...
又有东西玩了