TURBOMOLE Users Forum
Welcome,
Guest
. Please
login
or
register
.
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
Home
Help
Search
Login
Register
TURBOMOLE Users Forum
»
News and Announcements
»
News and Announcements
»
TURBOMOLE 7.5.1 released
« previous
next »
Print
Pages: [
1
]
Author
Topic: TURBOMOLE 7.5.1 released (Read 191 times)
uwe
Global Moderator
Sr. Member
Posts: 478
Karma: +0/-0
TURBOMOLE 7.5.1 released
«
on:
March 02, 2021, 04:14:46 PM »
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
Logged
Print
Pages: [
1
]
« previous
next »
TURBOMOLE Users Forum
»
News and Announcements
»
News and Announcements
»
TURBOMOLE 7.5.1 released