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psi4
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psi4numpy
Combining Psi4 and Numpy for education and development.
BSD 3-Clause "New" or "Revised" License
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Fix Gradient and Hessian Comparison Values
#89
kcpearce
closed
4 years ago
0
Hyperlink DOIs to preferred resolver
#88
katrinleinweber
closed
4 years ago
2
Update MP2.py
#87
madt99
closed
4 years ago
2
Use optimize=True in einsum
#86
schneiderfelipe
closed
5 years ago
3
einsum can now use optimize=True without any issues
#85
schneiderfelipe
closed
4 years ago
2
Can you add some tutorials and examples about TDHF or TDDFT?
#84
taipinghu
closed
5 years ago
1
SAPT0_ROHF test failing
#83
kcpearce
closed
5 years ago
2
Add tutorial 4c_GGA_and_Meta_GGA
#82
VHchavez
closed
5 years ago
2
Update DF-MP2.py
#81
bge6
closed
5 years ago
4
obtaining
#80
loriab
opened
5 years ago
0
Binder integration
#79
dsirianni
opened
5 years ago
1
Update README.md
#78
dgasmith
closed
5 years ago
1
heal CI, take 2
#77
loriab
closed
5 years ago
4
update for v1.3
#76
loriab
closed
5 years ago
1
Why no more updates?
#75
rtransformation
opened
5 years ago
3
Update density-fitting.ipynb
#74
hokru
closed
5 years ago
1
RHF with symmetry
#73
berquist
closed
5 years ago
5
Update 5b_density-fitted-mp2.ipynb
#72
JonathonMisiewicz
closed
5 years ago
2
Reference implementations not working with current Psi4 master
#71
berquist
closed
5 years ago
2
NAF DF tensor reduction for MP2
#70
hokru
closed
5 years ago
7
MP2 Hessians
#69
kcpearce
closed
5 years ago
23
IR intensities
#68
dsirianni
closed
3 years ago
7
codata fixes
#67
loriab
closed
5 years ago
4
Add MP2 Gradients
#66
kcpearce
closed
5 years ago
18
Feynman quote
#65
dgasmith
closed
6 years ago
2
spin-orbital MO antisymmetrized integrals ordering
#64
tylertak
opened
6 years ago
1
Adds the p4n citation
#63
dgasmith
closed
6 years ago
1
Minor RHF changes
#62
berquist
closed
6 years ago
1
SCF Gradients for DF JK types
#61
dgasmith
opened
6 years ago
0
RESP and py27
#60
loriab
closed
6 years ago
6
Correct runtime output error in Tutorials.
#59
tyzhang1993
closed
6 years ago
1
Rearranged code and fixed bug
#58
alenaizan
closed
6 years ago
4
update install directions
#57
loriab
closed
6 years ago
1
CI: hopefully get int deriv tests running
#56
loriab
closed
6 years ago
2
Update 1e_mints-helper.ipynb
#55
CDSherrill
closed
6 years ago
1
WIP Again: Reference Implementations Citations & Doc Update Try 2
#54
dsirianni
closed
6 years ago
1
WIP: Reference Implementations Citations & Doc Update -- fixes #9
#53
dsirianni
closed
6 years ago
3
Add reference implementation for computing RESP charges
#52
alenaizan
closed
6 years ago
8
hopefully enable skipping py2
#51
loriab
closed
6 years ago
1
Add Restrained Electrostatic Potential reference implementation.
#50
alenaizan
closed
6 years ago
0
Added sDF-MP2 files
#49
tylertak
closed
6 years ago
4
Jupyter front end for cubeprop
#48
andysim
opened
6 years ago
6
Bug fix in SAPT0(ROHF).
#47
konpat
closed
6 years ago
3
Mint release before publication
#46
dgasmith
closed
6 years ago
3
Missing documentation inside EOM-CCSD
#45
jdmcclain47
closed
6 years ago
5
Fixes a small error in SAPT0_no_S2.py
#44
jwaldrop107
closed
6 years ago
1
added geom opt tutorials to current psi4numpy branch (manual rebase)
#43
psi-rking
closed
6 years ago
1
Re-structuring CC folder, shifting CC Response code to Response_Theory, optimization, cleanup etc..
#42
ashutoshvt
closed
6 years ago
2
Fix Psi4NumPy-Basics Typos
#41
kcpearce
closed
6 years ago
12
Add script for SAPT0 without the Single Exchange Approximation
#40
jwaldrop107
closed
6 years ago
4
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