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cyllab
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ccinput
Computational Chemistry Input Generator
https://ccinput.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Fix get_abs_basis_set when basis set is unknown and trust_me is True
#17
corcoted
closed
3 months ago
1
Nwchem Final GSoC Project
#16
zarkoivkovicc
closed
1 year ago
2
PBEh-3c as unknown functional casues basis set not to be parsed (software gaussian)
#15
zarkoivkovicc
opened
1 year ago
1
Nwchem changed implementation of constraints and blocked scan attempts
#14
zarkoivkovicc
closed
1 year ago
1
Fix the use of the basis set LANL2DZ with heavy atoms in ORCA
#13
RaphaelRobidas
opened
1 year ago
0
Added additional support for Psi4
#12
lauragranmar
closed
1 year ago
1
nwchem tests 1.0 + minor fixes
#11
zarkoivkovicc
closed
1 year ago
1
Nwchem
#10
zarkoivkovicc
closed
1 year ago
0
Added basic support for psi4
#9
lauragranmar
closed
1 year ago
1
Initial Q-Chem input generator
#8
berquist
closed
1 year ago
4
Support TD-DFT calculations in ORCA
#7
RaphaelRobidas
opened
1 year ago
0
Support for IRC calculations
#6
RaphaelRobidas
opened
1 year ago
0
Added support for Counterpoise calculation in Gaussian with appropria…
#5
zarkoivkovicc
closed
1 year ago
2
Counterpoise correction calculations Gaussian
#4
zarkoivkovicc
closed
1 year ago
2
Q-Chem input generator
#3
berquist
closed
1 year ago
1
Add the "TSFREQ" calculation type
#2
RaphaelRobidas
opened
1 year ago
0
Custom basis set syntax
#1
LaTruelle
closed
2 years ago
1