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TURBOMOLE 7.5.1 released
(1/1)
uwe:
TURBOMOLE V7.5.1 has been released (January 2021)
New features
* New DFT functionals r2-SCAN, r2-SCAN-3c and DFT-D4 dispersion for r2-SCAN and r2-SCAN-3c added.
Functional names:
* r2scan and r2scan-3c using original routines (J. Furness) for energy and geometry optimizations.
* r2scan-libxc and r2scan-3c-libxc using libxc library for all properties including vibrational frequencies and TDDFT https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c02405
* def2-mTZVPP basis set for r2-SCAN-3c 'Swiss army knife' functional.
https://chemrxiv.org/articles/preprint/r2SCAN-3c_An_Efficient_Swiss_Army_Knife_Composite_Electronic-Structure_Method/13333520
* Local DFT hybrid LH20-t functional added to list of known functionals.
https://pubs.acs.org/doi/10.1021/acs.jpca.0c06939
* Segmented Contracted Error-Consistent Basis Sets of Quadruple-ΞΆ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations.
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00546see
Fixes and enhancements
* Check added for outlying charge correction when using COSMO FINE cavity (Isorad) to ensure stability of the algorithm.
* Vibrational frequencies for unrestricted DFT calculations using MGGA functionals with the libxc library re-enabled.
* Enhance relativistic calculations with general-contracted bases
uwe:
Hello,
the entry for def2-mTZVPP basis set of Al is not correct in the 7.5.1 release. This basis set is needed (or recommended) for usage with the r2SCAN-3c functional.
To fix this, please edit the file $TURBODIR/basen/al and remove the line
al def2-mTZVPP
that is located directly under the line 'al def2-mTZVP'.
Then, please add this block after the definition of the def2-mTZVP basis set:
al def2-mTZVPP
*
# al (14s9p1d) / [5s4p1d] {73211/6111/1}
*
7 s
37792.550772 0.57047888709E-03
5668.0682165 0.44093016538E-02
1289.8582841 0.22630967411E-01
364.86596028 0.88025644295E-01
118.57631515 0.25223701612
42.024867605 0.45960547169
15.499501629 0.33277886014
3 s
75.208026598 0.19250560190E-01
23.031408972 0.87906743952E-01
3.6348797649 -0.34246704535
2 s
1.6065049957 1.5106266058
0.76103394581 0.58071016470
1 s
0.16556708849 1.0000000000
1 s
0.60041577113E-01 1.0000000000
6 p
452.52303192 0.23110812466E-02
107.08195049 0.18568641823E-01
34.131021255 0.87216237035E-01
12.587037428 0.26902101523
4.9811919704 0.52128324272
2.0070350900 0.60271687494
1 p
0.80083714374 1.0000000000
1 p
0.20178927472 1.0000000000
1 p
0.57895550392E-01 1.0000000000
1 d
0.30000000000 1.0000000000
*
The two basis sets def2-mTZVP and def2-mTZVPP for aluminum only differ in the exponent of the (sole) d function. It is 0.45 for def2-mTZVP and 0.3 for def2-mTZVPP.
Sorry for the inconvenience!
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