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baoilleach
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qmspeedtest
Quantum Chemistry speed test
BSD 2-Clause "Simplified" License
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How to run TURBOMOLE input files?
#11
berquist
opened
10 years ago
1
Karol's runs
#10
langner
opened
10 years ago
0
Use reasonable basis sets
#9
susilehtola
closed
10 years ago
1
Use comparable settings for benchmarks
#8
susilehtola
opened
10 years ago
4
INPUTFILES/PSI should be renamed to PSI4
#7
mbanck
closed
10 years ago
1
NWChem-6.3 number of geometry steps off-by-one
#6
mbanck
opened
10 years ago
1
NWChem-6.3 B3LYP initial Hessian from restart
#5
mbanck
closed
10 years ago
3
Put version numbers in dedicated table column
#4
mbanck
closed
10 years ago
6
Support semi-empirical PM6 results
#3
mbanck
opened
10 years ago
1
Support version information in directory structure
#2
mbanck
closed
10 years ago
3
Summary Erkale DFT energy wrong
#1
mbanck
closed
10 years ago
1