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patonlab
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GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
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Media keyword
#33
medvedev-m
closed
4 years ago
4
Problem with single-point corrections with same extension as opt files in linux
#32
Xiangyang2017
closed
5 years ago
0
Problem with single-point corrections with same extension as opt files
#31
jvalegre
closed
5 years ago
2
Fix reading of multiplicities >= 10
#30
Andrew-S-Rosen
closed
5 years ago
0
Error for multiplicity >=10
#29
Andrew-S-Rosen
closed
5 years ago
1
How to cite goodvibe?
#28
xiki-tempula
closed
5 years ago
1
Fix bug in computing values for solvated molecules over a range of temperatures
#27
hmayes
closed
5 years ago
1
Supplying Single point energy not in Gaussian format
#26
xiki-tempula
closed
5 years ago
2
qRRHO ref dead
#25
bertadenes
closed
5 years ago
1
Bav = 10.0e-44
#24
pascalfriederich
closed
5 years ago
3
--ssymm option not working in 3.0.0
#23
luchini18
closed
5 years ago
1
GoodVibes v3.0.0
#22
luchini18
closed
5 years ago
0
Problem installing 2.0.3 from conda
#21
BCSK93
closed
5 years ago
2
Symmetry correction
#20
yanfeiguan
closed
5 years ago
0
Output format
#19
bobbypaton
closed
5 years ago
0
Check for duplicates
#18
jvalegre
closed
5 years ago
0
Graph creation after results
#17
jvalegre
closed
5 years ago
0
Checking that opt and spc geom match
#16
jvalegre
closed
5 years ago
0
Boltzman weighted %
#15
jvalegre
closed
6 years ago
1
Things to include in GV
#14
jvalegre
closed
6 years ago
2
Fix error with large charges
#13
jaimergp
closed
6 years ago
0
Problems with pip release (2.0.1)
#12
theochemtheo
closed
6 years ago
1
Counterpoise corrected opt freq jobs.
#11
DSVA
closed
4 years ago
1
Add tests and Travis CI
#10
jaimergp
closed
6 years ago
3
A slightly change that solved some issue
#9
NKUCodingCat
closed
6 years ago
1
Does not work well Python 3.6
#8
NKUCodingCat
closed
6 years ago
1
File name parser does not work in a fancy way
#7
NKUCodingCat
closed
6 years ago
1
General update -- reading directly rotational temperatures
#6
IFunes
closed
6 years ago
0
CuCN
#5
IFunes
closed
6 years ago
0
Error in output - unable to run
#4
NikChekshin
closed
7 years ago
1
Major updates
#3
bobbypaton
closed
7 years ago
0
error with freq=hpmodes
#2
bobbypaton
closed
7 years ago
1
Typo line 453 GoodVibes.py "trhular"
#1
DSVA
closed
7 years ago
1
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