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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
http://bugs.debian.org/696361
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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src/basis/libraries/lanl2-10s8p7d3f2g
 
1
#  Lanl2-[10s8p7d3f2g]  EMSL  Basis Set Exchange Library  3/15/13 10:18 AM
 
2
# Elements                             References
 
3
# --------                             ----------
 
4
# Rh: Otello M. Roscioni, Edmond P. F. Lee, John M. Dyke, Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes, Journal of Computational Chemistry 33(26):2049-57 (2012).
 
5
# 
 
6
 
 
7
 
 
8
 
 
9
basis "Rh_Lanl2-[10s8p7d3f2g]" SPHERICAL
 
10
Rh    S
 
11
    327.6800000             -0.0009800              0.0002400        
 
12
    163.8400000              0.0055500             -0.0013300        
 
13
     81.9200000             -0.0198300              0.0049000        
 
14
     40.9600000              0.0544400             -0.0136000        
 
15
     20.4800000             -0.1562300              0.0412300        
 
16
     10.2400000              0.3511800             -0.0965400        
 
17
      5.1200000             -0.6265400              0.2007300        
 
18
      2.5600000             -0.1291100              0.0036100        
 
19
      1.2800000              0.8471200             -0.3011100        
 
20
      0.6400000              0.4147500             -0.2436200        
 
21
      0.3200000              0.1326400             -0.0908900        
 
22
      0.1600000             -0.0401200              0.2190200        
 
23
      0.0800000              0.0286500              0.4852900        
 
24
      0.0400000             -0.0172900              0.4274800        
 
25
      0.0200000              0.0076500              0.0730000        
 
26
      0.0100000             -0.0019700              0.0013100        
 
27
Rh    S
 
28
      6.1035156              1.0000000        
 
29
Rh    S
 
30
      2.4414063              1.0000000        
 
31
Rh    S
 
32
      0.9765625              1.0000000        
 
33
Rh    S
 
34
      0.3906250              1.0000000        
 
35
Rh    S
 
36
      0.1562500              1.0000000        
 
37
Rh    S
 
38
      0.0625000              1.0000000        
 
39
Rh    S
 
40
      0.0250000              1.0000000        
 
41
Rh    S
 
42
      0.0100000              1.0000000        
 
43
Rh    P
 
44
    163.8400000              0.0004700        
 
45
     81.9200000             -0.0032400        
 
46
     40.9600000              0.0101200        
 
47
     20.4800000             -0.0449000        
 
48
     10.2400000              0.0931000        
 
49
      5.1200000             -0.2412500        
 
50
      2.5600000              0.2057500        
 
51
      1.2800000              0.5400800        
 
52
      0.6400000              0.3505500        
 
53
      0.3200000              0.1010900        
 
54
      0.1600000              0.0039400        
 
55
      0.0800000              0.0035400        
 
56
      0.0400000             -0.0006700        
 
57
Rh    P
 
58
      5.0000000              1.0000000        
 
59
Rh    P
 
60
      2.0000000              1.0000000        
 
61
Rh    P
 
62
      0.8000000              1.0000000        
 
63
Rh    P
 
64
      0.3200000              1.0000000        
 
65
Rh    P
 
66
      0.1280000              1.0000000        
 
67
Rh    P
 
68
      0.0512000              1.0000000        
 
69
Rh    P
 
70
      0.0204500              1.0000000        
 
71
Rh    D
 
72
     37.4813370             -0.0003900        
 
73
     20.8229650             -0.0032000        
 
74
     11.5683140              0.0020200        
 
75
      6.4268410             -0.0045700        
 
76
      3.5704672              0.0444700        
 
77
      1.9835929              0.2169900        
 
78
      1.1019961              0.2789200        
 
79
      0.6122200              0.2864500        
 
80
      0.3401222              0.2112500        
 
81
      0.1889568              0.1385000        
 
82
      0.1049760              0.0551200        
 
83
      0.0583200              0.0153100        
 
84
      0.0324000              0.0003700        
 
85
Rh    D
 
86
      2.7648000              1.0000000        
 
87
Rh    D
 
88
      1.1520000              1.0000000        
 
89
Rh    D
 
90
      0.4800000              1.0000000        
 
91
Rh    D
 
92
      0.2000000              1.0000000        
 
93
Rh    D
 
94
      0.0833333              1.0000000        
 
95
Rh    D
 
96
      0.0347222              1.0000000        
 
97
Rh    F
 
98
      1.2150000              1.0000000        
 
99
Rh    F
 
100
      0.2700000              1.0000000        
 
101
Rh    F
 
102
      0.0600000              1.0000000        
 
103
Rh    G
 
104
      0.5000000              1.0000000        
 
105
Rh    G
 
106
      0.0800000              1.0000000        
 
107
end
 
108
ASSOCIATED_ECP "lanl2dz_ecp"
 
109
# Elements                             References
 
110
# --------                             ----------
 
111
# Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
 
112
#          P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
 
113
#          P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
 
114
#   
 
115