Author Topic: TURBOMOLE 7.5.1 released  (Read 705 times)

uwe

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TURBOMOLE 7.5.1 released
« on: March 02, 2021, 04:14:46 PM »
TURBOMOLE V7.5.1 has been released (January 2021)

New features
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

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Re: TURBOMOLE 7.5.1 released
« Reply #1 on: August 10, 2021, 12:41:38 PM »
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!