CHANGELOG.md 24.6 KB
Newer Older
1
# DALTON Change Log -- All notable changes to the DALTON program will be documented in this file.
Arnfinn's avatar
Arnfinn committed
2

3
## [2020.1-dev] (unreleased)
Peter Reinholdt's avatar
Peter Reinholdt committed
4
5
6
7
### New features added
- New features available through the Polarizable Embedding library (PElib)
  - Fast multipole method (FMM) for linear-scaling evaluation of static/induced multipole fields (P. Reinholdt and J. M. H. Olsen)
    - M. Scheurer, P. Reinholdt, J. M. H. Olsen, A. Dreuw, J. Kongsted, J. Chem. Theory Comput., (2021). DOI: 10.1021/acs.jctc.1c00225
8
  - Additional solvents available for the FixSol continuum solvation model (see 26.1.5 in the manual for a list of available solvents)
9
  - Allow combination of DFT with CI/MCSCF, i.e. use DFT orbitals in CI or as initial guess in MCSCF (H. J. Aa. Jensen)
10
11

### Fixed
12
13
- Fixed bug for *CUBE (crashed always) (H. J. Aa. Jensen) 
- Fixed combination of DFT in SCF for initial orbital guess error in 2-el. integrals for FCKTRA with MPI and MC-srDFT (H. J. Aa. Jensen) 
14
15
- Fixed error in 2-el. integrals for FCKTRA with MPI and MC-srDFT (H. J. Aa. Jensen) 
- Fixed error leading to test energy_selected_localize failed (H. J. Aa. Jensen)
16
- Fixed PElib compile error when using explicit math libs
17
- Fixed error for SDKE, relativistic kinetic energy corrections to spin-dipole. Has never worked since it was introduced in 2004. (H. J. Aa. Jensen)
18
- Quit nicely if orbital relaxation is on for excited-state first-order property CC calculations
19

20

21
## [2020.0] (2020-10-20)
22

23
24
25
26
27
28
29
30
31
32
### Major new features added
- MC-srDFT code (H. J. Aa. Jensen, E. Fromager, S. Knecht, E. R. Kjellgren and others)
  - HF-srDFT, MP2-srDFT, CAS-srDFT, RAS-srDFT, NEVPT2-srDFT ground state energies and wave functions
  - State specific CAS-srDFT and RAS-srDFT for excited states
  - Singlet and triplet excitation energies and transition moments for HF-srDFT and MC-srDFT (linear response module)
  - Singlet and triplet excitation energies and transition moments from SOPPA-srDFT, using MP2-srDFT
  - srLDA and srPBEGWS short-range functionals
- Added ".TDA TRIPLET" keyword for invoking Tamm-Dancoff approximation for triplet response properties under \*\*PROPERTIES.
  Useful for avoiding (near-)triplet-instability problems, for example in DFT or MC-srDFT calculations of spin-spin coupling constants. (H. J. Aa. Jensen)
- Added ".TDA SINGLET" keyword for invoking Tamm-Dancoff approximation for singlet response properties under \*\*PROPERTIES. (H. J. Aa. Jensen)
33
- Added the ability in QFITLIB to fit up to and including quadrupoles (C. Steinmann)
34
- Added the core-valence separation (CVS) approximation for CC calculations of core-excited states (S. Coriani et al.)
Rasmus Faber's avatar
Rasmus Faber committed
35
- Added the possibility to calculate triplet-triplet excited state moments using the EOM-CC approximation (R. Faber)
36
- New features available through the Polarizable Embedding library (PElib)
37
38
39
40
41
  - Polarizable density embedding (PDE) model (use -DENABLE\_PDE=ON during setup to enable it [requires HDF5])
    - J. M. H. Olsen, C. Steinmann, K. Ruud, and J. Kongsted, J. Phys. Chem. A 119, 5344 (2015)
    - P. Reinholdt, J. Kongsted, and J. M. H. Olsen, J. Phys. Chem. Lett. 8, 5949 (2017)
  - PDE-CC2, PDE-CCSD, and PDE-CCSDR(3) including linear and quadratic response (also enables PE-CC through PElib)
    - D. Hrsak, J. M. H. Olsen, and J. Kongsted, J. Chem. Theory Comput. 14, 1351 (2018)
42
  - FixSol continuum solvation with FIXPVA2 cavity tesselation
43
44
    - M. S. Nørby, C. Steinmann, J. M. H. Olsen, H. Li, and J. Kongsted, J. Chem. Theory Comput. 12, 5050 (2016)
    - N. M. Thellamurege and H. Li, J. Chem. Phys. 137, 246101 (2012)
45
  - Enabled cubic response for PE-HF/DFT and PDE-HF/DFT
46
    - J. M. H. Olsen and J. Kongsted, Adv. Quantum Chem. 61, 107 (2011)
47
48
49
  - Effective external field (EEF) can now be enabled for all dipole properties
    - N. H. List, H. J. Aa. Jensen, and J. Kongsted. Phys. Chem. Chem. Phys. 18, 10070 (2016)
  - Added support for AMOEBA potential (P. Reinholdt & J. M. H. Olsen)
Peter Reinholdt's avatar
Peter Reinholdt committed
50
51
  - Added pseudopotentials for avoiding electron spill-out
    - A. M. Khah, P. Reinholdt, J. M. H. Olsen, J. Kongsted and C. Hattig, J. Chem. Theory. Comput. 16, 1373-1381 (2020)
Peter Reinholdt's avatar
Peter Reinholdt committed
52
- Added easy ghost atom input in the molecule input (P. Reinholdt & H. J. Aa. Jensen)
53

54
### Other new features added
55
56
- Added the possiblitly to create the Dalton pdf manual with "make pdfmanual" in the build directory. (H. J. Aa. Jensen)
- Added the possiblitly to create the Dalton html manual with "make htmlmanual" in the build directory. (H. J. Aa. Jensen)
57
58
59
60
- Added the ability to run SOPPA linear response calculations via the AOSOPPA module (R. Faber et al.)
- Added possibility to optimize MCSCF singlet wave functions with CSFs when used for triplet properties,
  both in \*\*RESPONS and \*\*PROPERTIES. Previously .DETERMINANTS in wave function optimization was required. (H. J. Aa. Jensen)
- Extended "super matrix integrals" to work with >255 basis functions. (H. J. Aa. Jensen)
61
- Added information about .MS2 input option to manual, quit if invalid value specified. (H. J. Aa. Jensen)
62

63
### Fixed
64
- .FCKTRA error: would sometimes skip 2-el. integral transformation when MOs had changed. (H. J. Aa. Jensen)
65
- Compilation with 64-bit integer and linking with a 32-bit integer MPI. (H. J. Aa. Jensen)
66
- Errors when running DFT with 64-bit integers and MPI. (P. Reinholdt and H. J. Aa. Jensen)
67
68
- Errors for Fermi-contact (FC) labels on APROPER and therefore FC properties in \*\*RESPONS when more than 99 atoms (H. J. Aa. Jensen)
- Error for \*ESR spin-dipole properties when more than 33 atoms (H. J. Aa. Jensen)
69
- Singlet totally-symmetric excitation energies for MCSCF in \*\*RESPONS with super-symmetry activated (.SUPSYM keyword). (H. J. Aa. Jensen)
70
- Make sure we include all (near-)degenerate diagonal elements for linear response excitation energies
71
  via \*\*PROPERTIES .EXCITA or via \*\*RESPONS \*LINEAR .SINGLE (increase .NROOTS if needed).
72
73
  Otherwise the calculation will probably exhibit spin and/or space symmetry contamination proportional
  to the convergence threshold. (H. J. Aa. Jensen)
74
- Never use plus combinations of determinants as start guess for singlet linear response excitation energies
75
  when reference wave function is not singlet (we do not want singlet states then). (H. J. Aa. Jensen)
76
77
78
- Dalton script: fix for using input files located in subfolders
- Fixed error from March 2015 which meant that double-hybrid DFT was not working correctly (MP2 part was ignored).
- Fixed error for MC-TDA excitation energies for RASSCF (CASSCF was OK).
79
- Fixed implementation of RPBEx functional with functional derivatives generated with the Python SymPy library
80

81
82
### Additions and fixes in enclosed basis set files
- Added pcH-n and aug-pcH-n basis sets levels 1-4 to Dalton basis set library.
83
84
85
86
- Error in diffuse d-orbital exponents for Aluminum and Silicon (factor 10 too big) in aug-cc-pV(D+d)Z basis sets (H. J. Aa. Jensen)
- Error in diffuse f-orbital exponents for Aluminum and Silicon (factor 10 too big) in aug-cc-pV(Q+d)Z basis sets (H. J. Aa. Jensen)
- Error in diffuse f-orbital exponent for Aluminum (factor 10 too big) in aug-cc-pV(T+d)Z basis sets (H. J. Aa. Jensen)

87
88
### Changed
- Allow basis set(s) after BASIS in line 1 of .mol file (instead of on second line). (H. J. Aa. Jensen)
89
90
- Moved .SUPSYM and .THRSSY options to \*OPTIMIZATION from \*ORBITAL INPUT; updated Sirius part of manual (H. J. Aa. Jensen)
- Removed .NOSUPSYM option (H. J. Aa. Jensen)
91
- Renamed .PEQM and \*PEQM to .PELIB and \*PELIB, respectively. The former is still allowed but is deprecated.
92

93

94
## [2018.2] (2019-03-17)
95
96

### Fixed
97
98
99
- Fixed error in AO-direct CC3 response calculations causing segmentation faults
- Fixed calculation of DSO contribution to spin-spin coupling for MCSCF and HSROHF when no symmetry
- Dalton script: do not set OMP\_NUM\_THREADS=1 if not MPI parallel (better performance
100
  for sequential calculations if threaded blas is used, e.g. MKL or openBLAS)
101
102
- Dalton script: stop if user asks for MPI run with a sequential dalton.x
- More robust .STEX input specification (old failed in some situations with gfortran 8); changed documentation accordingly
103
104

### Added
105
106
- Dalton script: -gb and -ngb options for specifying work memory in gigabytes
- Dalton script: -np as an alternative to -N for specifying number of MPI nodes
107

108
## [2018.1] (2019-01-14)
109
110

### Fixed
111
- Error in code for 2-el integral transformation level 4 (used in some cases for MCSCF). Error was not in Dalton2016.
112
113
114
- Error in export for FDE fixed.
- Compilation with PGI compilers now possible (but code with pelib or qfit using gen1int is not working).

115
## [2018.0] (2018-11-19)
Arnfinn's avatar
Arnfinn committed
116

117
118
119
### 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).
120
121
- 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).
122
- Freezing atoms in geometry optimization (N. H. List and H. J. Aa. Jensen).
123
  (See e.g. test/geoopt\_freeze for example of input.)
124
- Effective external field (EEF) for one- and two-photon absorption in PE-HF/DFT calculations.
125
  - Reference: N. H. List, H. J. Aa. Jensen, and J. Kongsted. Phys. Chem. Chem. Phys. 18, 10070 (2016).
126
- Remove the most diffuse virtual orbitals after SCF or MCSCF (new .VIRTRUNC option).
127
- Add purely classical multipole-multipole interaction energy in PE-QM calculations (which can be skipped using the .SKIPMUL keyword under the \*PEQM section).
128
- Add basic frozen density embedding (FDE) functionality (A. Gomes, C. Jacob, L. Visscher).
129
- Dipole velocity complex linear polarizability with test rsp\_cpp\_veloci (N. H. List).
130
131
- 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).
Erik Donovan Hedegård's avatar
Erik Donovan Hedegård committed
132
133

### Fixed
134
- Nuclear model keyword .NUCMOD was ignored, now the Gaussian nuclear model used in the Dirac program can be used in Dalton.
135
136
- 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).
137
- Open-shell doublet ROKS DFT geometry optimization.
138
139
- Fix of .GSPOL for parallel PE-QM quadratic response.
- Corrected text about elimination of some two-photon transitions between excited states
140
141
  because they were duplicates (text had "Third order" instead of "Second order").
- Bugfixes for CC2 in environments (incl. external fields) by Ove Christiansen.
142
- Bugfix for .TDA for MCSCF (i.e. zero B matrix in linear response in \*\*RESPONSE).
143
- Bugfix for .GASCI after .HSROHF
144
- Fix of several library basis sets that were not read correctly for some atoms, which caused Dalton to abort.
145
- Now a .G-TENSOR calculation in \*\*RESPONSE:\*ESR module with a CI wave function does not abort.
Arnfinn's avatar
Arnfinn committed
146

Arnfinn's avatar
Arnfinn committed
147
### Changed
148
- OK to run ECD or OECD with SOPPA.
149
- More documentation of .STEX in manual.
150
- 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 $`1.0\cdot10^{-8}>|\mu^{[k]}-\mu^{[k-1]}|`$ where $`\mu`$ is a vector containing all induced dipoles and $`k`$ is the iteration index.
151
- Minimum CMake version is now v3.1.
Arnfinn's avatar
Arnfinn committed
152

153
### Deprecated
154
- Environment variable DALTON\_NUM\_MPI\_PROCS is deprecated and will be removed in future releases, use DALTON\_LAUNCHER instead
155

Arnfinn's avatar
Arnfinn committed
156

Erik Donovan Hedegård's avatar
Erik Donovan Hedegård committed
157
## [2016.2] (2016-07-12)
158
159
160

### Added
- Added and documented Basis=INTGRL option for ATOMBASIS in .mol file.
Erik Donovan Hedegård's avatar
Erik Donovan Hedegård committed
161
- Included Be in cc-pV5Z basis set
162
163

### Fixed
164
- More robust code for reading exponents and contraction coefficients in Dalton-type basis set files, incl. such files from EMSL
165
- Work-around for Intel 15 compiler I/O problem in some response calculations
166
- Fix for spin-orbit coupling (SOC) between S/T excited states of same symmetry (problem reported on daltonforum.org)
167
- Further fixes of MCSCF in \*\*PROPERTIES for more than 255 basis functions - hopefully it is OK now for all requests.
168
- Fixed an error in the manual for spin-dipole (problem reported on daltonforum.org)
Erik Donovan Hedegård's avatar
Erik Donovan Hedegård committed
169
170
171
172
173
- Fix of open-shell Hartree-Fock occupation output (only output, not the calculation, was wrong if ROHF was followed by MCSCF)
- Fix of Douglas-Kroll post-SCF with less than 256 contracted basis functions, but more than 255 uncontracted basis functions
- Fix of an insufficient memory error for construction of 2-el. integrals in Dirac format with more than 255 basis functions
- Removed OpenACC CMake variable (currently no OpenACC directives in Dalton).

174

175
## [2016.1] (2016-04-07)
176

177
### Added
178
179
180
- Possibility to read basis set files as made by the EMSL web site
  (this makes it possible to also read basis set files in basis/ based on
  emsl output as e.g. aug-pcseg-1; only LSDALTON has been able to read them so far)
181

182
### Fixed
183
- MCSCF in \*\*PROPERTIES for more than 255 basis functions (fixes problem with MCSCF shielding reported on daltonforum.org)
184
- Make sure molecule is not moved in ADDSYM during numerical differentiation
185
- Fixed error in the printing of the cpu/wall time used in Sirius
186
- Fixed error in PBEc functional: gave NaN when rho was zero.
187
- Polished some format statements to reduce number of compiler warnings
188
- Fixed error in memory addressing for MCSCF g-tensor calculations
189
- Fixed 2 errors in author list for WIRE dalton publication in dalton output
Radovan Bast's avatar
Radovan Bast committed
190
- Removed unsupported configure options.
191

192

193
## [2016.0] (2015-12-22)
194

195
196
### Changed
- Separated Dalton and LSDalton.
Radovan Bast's avatar
Radovan Bast committed
197

198
199
200
201
202
### Added
- New faster CC3 module (Main authors: Rolf H. Myhre and Henrik Koch)
- Parallel AO-SOPPA (Main authors: Frederik Beyer Kjær Hansen and Rasmus Faber)
- QFIT library - fitting charges and, if desired, dipoles to simulate the electrostatic potential from a QM wave function: (Main author: Casper Steinmann)
- Vibrational averaging of NMR coupling constants at SOPPA/MP2 level (Main author: Rasmus Faber)
Radovan Bast's avatar
Radovan Bast committed
203

204
205
206
### Fixed (since version 2015.1)
- Ahlrichs-TZV basis: Fixed error in an exponent for Boron.
- ANO-RCC basis: Fixed Carbon basis set (wrong contraction coefficients, see [MOLCAS ANO-RCC](http://www.molcas.org/ANO/).
207
- ANO-RCC basis: Modified the 3 Th h-functions by replacing them with the 3 Ac h-functions to Th.
208
209
210
211
                 (A mistake was made in the original work when the 3 Th h-functions were made,
                  and this has never been redone. They are too diffuse, exponents
                  (0.3140887600, 0.1256355100, 0.0502542000) for Th, Z=90, compared to
                  (0.7947153600, 0.3149038200, 0.1259615200) for Ac, Z=89, and
212
                  (0.8411791300, 0.3310795400, 0.1324318200) for Pa, Z=91.
213
214
                  We have selected to just replace the 3 Th h-functions with those from the Ac basis set,
                  because the Ac g-functions are quite close to the Th g-functions, closer than Ac g-functions,
215
                  and therefore differences in results compared to optimized Th h-functions should be minimal.)
216
217
218
219
220
                  Thanks to Kirk Peterson for pointing out the Th problem on http://daltonforum.org.
- Fixed reading of ANO-RCC basis set library file.
- Bug fix for when more than 30 excitation energies requested (EIGENVALUES NOT PAIRED problem reported by Frank Jensen).
- Fixed some bugs for two byte packing of derivative and spin-orbit two-electron integrals.
- Fixed .NEWTRA integral transformation for 32 bit integers and exactly n\*256 orbitals and no integer overflow test
221
  (the first 32 bits of (n\*256)\*\*4 are zero !!!).
222
223
224
225
226
227
- Improved performance of .NEWTRA integral transformation for response calculations.
- Do not include floating orbitals in calculation of smallest atom-atom distance.
- Enable Tamm-Dancoff approximation (.TDA) for embedding models, e.g. PE, PCM etc.
- Provide date and time stamp also for Darwin (i.e. MacOSX).
- Assume nobody uses gfortran version 4.0.2 any more (removed special test for that).

228

229
## [2015.1] (2015-07-20)
230

231
### Common
Radovan Bast's avatar
Radovan Bast committed
232
233
- Added ANO-RCC basis set.

234
### DALTON
235
- Fixed a bug in an LRESC correction.
236
- Improved calculation of one LRESC correction.
237
- Update PElib (v.1.2.3): Workaround for faulty system detection using Macports CMake
Jaime's avatar
Jaime committed
238
- Fixed a bug with Intel Compiler 15 during initialization of Cauchy-Schwarz parameters
239
240
- Fixed a bug for parallel build on some systems
- Fixed a segmentation fault for approx. 3000 basis functions
Radovan Bast's avatar
Radovan Bast committed
241
242
  (an array was allocated in stack memory, and became too big for default size of stack memory).
- Fixed a bug in CC sumrules.
243
- Fixed a bug in the preoptimization, i.e. when using smaller basis sets first to geometry optimize molecule.
Radovan Bast's avatar
Radovan Bast committed
244
245
- Fixed some far from optimal defaults for preoptimization.
- Fixed geometry optimization for HS-ROHF and HS-RODFT with symmetry - .SINGLY input option under '\*SCF INPUT'
246
  (use numerical gradients as analytical gradients are only implemented without symmetry).
Radovan Bast's avatar
Radovan Bast committed
247
- Some minor corrections to the Dalton manual.
248
- More reasonable output for TPCD.
Radovan Bast's avatar
Radovan Bast committed
249

250
### LSDALTON
251
- Fixed .UNCONT for EMSLs Dalton basis set format.
Radovan Bast's avatar
Radovan Bast committed
252

253

254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
## [2015.0] (2015-02-18)

### Common
- Read EMSL Dalton format
- New included basis sets: pc-seg by Frank Jensen
- Many small improvements here and there

### DALTON
- CPP (Complex Polarization Propagator): MChD, NSCD
- Extensions of the polarizable embedding model (QM/MM via PE library):
  - PE-MCSCF wave function and linear response
  - PE-CPP damped linear response
  - PE for magnetic linear response using London atomic orbitals (LAOs)
- PCM-SOPPA excitation energies
- QFIT (electrostatic potential fitted charges)
- QM/CMM approach
- DFT-D3 and DFT-D3(BJ) dispersion energy corrections

### LSDALTON
- Geometry optimizations:
  - Quasi-Newton transition state optimization
  - HOPE algorithm
- Automated Counterpoise corrected DFT, HF, DEC-MP2 and CCSD interaction energies
- Dynamics: Nose-Hoover thermostat
- DFT-D3 and DFT-D3(BJ) dispersion energy corrections
- Performance improvements:
  - Charge-constrained ADMM exchange (energy+gradients)
  - Optimized Complex Polarization Propagator (CPP) solver for LSresponse
- Quadratic Response calculation to compute full dipole moment matrices in LSDalton


## [2013.4] (2014-07-10)

### DALTON
288
289
- Memory bugfix for serial PCM calculations (segmentation fault for large PCM cavities).

290
### LSDALTON
291
292
293
294
295
- Fixed a bug in the basis set reading. This bugfix affects almost no basis sets,
  and none of the standard basis sets, but a very few general contracted basis sets
  where the first contracted function had much smaller number of
  primitives compared to the last: Basis sets such as the pcS-1 basis set.
- Reduced the memory requirements for internal MPI buffer handling.
Radovan Bast's avatar
Radovan Bast committed
296
297


298
## [2013.3] (2014-06-11)
Radovan Bast's avatar
Radovan Bast committed
299

300
### Common
Radovan Bast's avatar
Radovan Bast committed
301
302
- aug-cc-pVTZ-lresc basis set added to $BASDIR.

303
### DALTON
304
- Default DIIS space increased from 5 to 8, often resulting in 1-2 fewer SCF iterations.
305
- Removed the maximum of 20 excitations in summary output for second and third order transition moments.
Radovan Bast's avatar
Radovan Bast committed
306
- Warning is issued when orbitals are deleted due to linear dependencies (before SCF),
Radovan Bast's avatar
Radovan Bast committed
307
308
  AngPso (a 0th order LRESC diamagnetic corr) is not calculated in this case.
- Bugfix for parallel calculations and some type of geometry optimizations with ANO basis sets
Radovan Bast's avatar
Radovan Bast committed
309
310
311
  (this bug resulted in aborted calculations, not in wrong results).
- Print irrep names together with symmetry numbers for easier interpretation of output.
- More important output with '@' in column 1 (can be obtained with 'grep @' on the output).
312
313
- Environment variable DALTON\_USE\_GLOBAL\_SCRATCH disables copying of binaries to worker nodes.
- Environment variable DALTON\_LAUNCHER introduced.
314
- Fixed output information about number of MPI processes and number of OpenMP threads.
315
- Added information in the error messages when values in maxorb.h are exceeded (which values to increase).
316
317
- Increased some of the values in the common blocks:
  MXSHEL 1000 -> 1500; MXCORB 2400 -> 5000; MXPRIM 8000 -> 15000;
318
  MAXOCC 800 -> 1500; MXCENT 200 -> 500; MXCENT\_QM 200 -> 500
Radovan Bast's avatar
Radovan Bast committed
319
320
321
322
  (the static size of dalton.x went from 100 MB to 165 MB).
- Do not print garbage non-zero transition moments and oscillator strengths for triplet excitations (\*EXCITA module).
- Corrected input description for transition moments between excited states (\*QUADRA with .DOUBLE RESIDUE).
- Fix for \*\*RESPONSE .EXMOM .ISPABC=1,0,1 (only half the excited state spin-orbit transition moments were calculated).
Radovan Bast's avatar
typo    
Radovan Bast committed
323
- Fix for Molden file when exponent greater than 1.0D8.
324
- Fix for MNF-SO (amfi) if more than 40 nuclei.
Radovan Bast's avatar
Radovan Bast committed
325
- Bugfix in quadratic response function using CPP in the tensor contraction routine of the A[2] terms.
326
- Added interface to ChemShell.
Radovan Bast's avatar
Radovan Bast committed
327
- Bugfix for small non-default WORK array sizes. For specific small custom values of the WORK array size
Radovan Bast's avatar
Radovan Bast committed
328
  KBLOCK was larger than MXBLCK leading to unpredictable results due to array length mismatch in DALTON/abacus/herrdn.F.
329

330
### LSDALTON
331
- Environment variable LSDALTON\_LAUNCHER introduced.
332
333


334
## [2013.2] (2014-03-05)
335

336
### Common
Radovan Bast's avatar
Radovan Bast committed
337
- Recognize CYGWIN as a LINUX and UNIX system, for proper definition of compilation flags.
338
- Define M\_PI in C-code if not already defined (problem seen with Cygwin).
339
- Added setup option --blacs to be used in combination with --scalapack; defaults to --blacs=intelmpi.
340

341
### DALTON
342
- Fixed a bug in printing results in CPP-QRF.
343
- New CPP solver works also for non-direct calculation.
344
345
346
- More efficient evaluation of numerical Hessian when C1 symmetry
  (in each geometry step start wave function optimization from a
  converged wave function from a neighboring geometry rather than from scratch each time).
347
- Fix of error which sometimes caused a geometry optimization to stop with "\*\*\* ERROR, Wrong interval in WLKBIS".
Radovan Bast's avatar
Radovan Bast committed
348
- Fix of a bug which occasionally caused DALTON to abort a .STEX calculation.
349
- Print final geometry in xyz format (angstrom). File called "final\_geometry.xyz" is put into the restart tarball.
350
- Append PID to scratch directory to avoid multiple tests running in the same directory.
Radovan Bast's avatar
Radovan Bast committed
351
- Improved manual for two-photon and non-adiabatic coupling.
352
- Updated/corrected g-factors for Ag, Nd, and Tl (thanks to M. Jaszunski).
353

354
### LSDALTON
355
- Print sensible error message when running out of memory.
356
- Added functionality to search through several basis-set libraries.
357
- Increased max length of WRKDIR from 60 to 200.
358
359
360
- Fixed a bug related to improper shutdown of MPI calculation. In the case
  of wrong LSDALTON.INP for instance the calculation will issue a error
  statement and afterward hang forever in a MPI call.
Radovan Bast's avatar
Radovan Bast committed
361
- Fixed an OpenMP bug in the calculation of how much memory there should be used during
362
  an exchange-correlation calculation - resulting in huge memory usage for large molecular system.
363

364

365
## [2013.1] (2013-12-19)
366

367
### DALTON
Radovan Bast's avatar
Radovan Bast committed
368
- Correct the printout of relativistic corrections to the shielding (thanks to M. Jaszunski).
369
- Compilation fix for DALTON/abacus/rma\_windows.F90 (Intel 10.0.011).
Radovan Bast's avatar
Radovan Bast committed
370
- Fix of error where basis set names were changed to upper case and could not be found (reported by Yurij Rusakov).
371
372
- Each MPI slave sleeps 10 millisecond between tests for new task
  (only Intel; should enable turbomode in sequential parts of DALTON, and more efficient use of threaded MKL when combined with MPI).
Radovan Bast's avatar
Radovan Bast committed
373
374
- added metric scaled output of orbital response vectors in \*\*RESPONS
  (for easier interpretation of excitation operators).
375

376
### LSDALTON
377
- Fixed a bug in Jengine, related to screening for nonsymmetric density matrices.
378
379
  This may affect CCSD and some response calculation.
- Modified the input section of the manual concerning
Radovan Bast's avatar
Radovan Bast committed
380
381
  Casida-Salahub asymptotic correction CS00 (thanks to Raul Crespo).
- Changed defaults for Casida-Salahub asymptotic correction CS00 (thanks to Raul Crespo).
382
- Fixed errors in the MCD B terms output files (.dat files) now one file is generated
Radovan Bast's avatar
Radovan Bast committed
383
  for each B term and each A term (thanks to Raul Crespo).
384
385
- Modified the input section of the manual concerning MCD B terms. Added description of MCDEXSTATES.
- Fixed a bug for LSDALTON geometry optimization and dynamics related to
386
387
  screening. The initial Cauchy-Schwartz screening matrices were incorrectly
  used in each subsequent geometry step
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407


## [2013.0] (2013-11-11)

### DALTON
- Subsystems CC using Cholesky decomposition
- Multiscale modeling using the Polarizable Embedding (PE) library.
- Static exchange (STEX) for X-ray spectroscopy
- Damped response via Complex Polarization Propagator (CPP)
- Quadratic response for open-shell DFT
- Relativistic corrections to nuclear shielding constants
- Empirical dispersion corrections DFT-D2, DFT-D3 and DFT-D3BJ
- Various performance improvements and a few bug fixes

### LSDALTON
- Dynamics using HF and DFT
- More response properties, including some magnetic properties like MCD
- DEC-MP2 energy, density and gradient
- Local orbitals
- Improved SCF optimization routines
408
409
- Massively parallel CCSD
- MPI parallelization of HF and DFT
410
411
412
413
- Improved integral code including MPI parallelism
- Matrix operation parallelization using PBLAS/SCALAPACK
- ADMM exchange (energy, gradients)