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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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Broken example: Fitting Lennard-Jones Parameters from Potential Energy Scan
#139
KonstantinUshenin
opened
5 months ago
1
Fixing several errors in the EOM-CCSD code in Psi4NumPy.
#138
lothian
closed
5 months ago
0
Jk
#137
Skcnakej
closed
6 months ago
1
Update 3c_unrestricted-hartree-fock.ipynb
#136
j-hayes
closed
8 months ago
0
conda install failed on windows
#135
m3lab-zzl
closed
11 months ago
2
ordering of angular moment-indexed basis functions in psi4
#134
linminhtoo
opened
1 year ago
2
sigma factor not carried through to derivatives
#133
pwborthwick
closed
1 year ago
0
Factor in Sigma Derivatives in Electron Propagator EP2_SO
#132
pwborthwick
closed
1 year ago
7
Obervations and question on the FCI module.
#131
pwborthwick
closed
1 year ago
12
Tutorial 4a_Grids for different molecular symmetries
#130
samusake
opened
1 year ago
0
reference of code block in psi4numpy/coupled_cluster/RHF/helper_cceom
#129
DavidGoing
opened
1 year ago
5
Correction to QED-CIS
#128
BauerMarco
closed
1 year ago
3
Numpy implementation of b3lyp
#127
alexm-gc
opened
1 year ago
2
fc-OLCCD
#126
JonathonMisiewicz
closed
1 year ago
0
Update/Fix broken/old links
#125
VHchavez
closed
1 year ago
0
Question in code performance
#124
Kee-Wang
opened
2 years ago
2
cleaning up MP2_Hessian.py
#123
kcpearce
closed
2 years ago
0
Additional term in making matrix elements of similarily transformed hamiltonian
#122
DavidGoing
closed
1 year ago
1
Fixes bug in initialisation of ADC guess vectors
#121
obackhouse
closed
2 years ago
0
Addresses #119 and prints quasiparticle weight
#120
obackhouse
closed
2 years ago
0
ADC Eigenvectors
#119
pwborthwick
closed
1 year ago
13
Problems about making intermediates in eom-ccsd
#118
DavidGoing
closed
2 years ago
12
Add Grid Tutorial
#117
VHchavez
closed
2 years ago
6
Fresh PR for polariton-cq
#116
FoleyLab
closed
2 years ago
2
Polariton qc
#115
FoleyLab
closed
2 years ago
0
Correct nalpha/nbeta mixup
#114
JonathonMisiewicz
closed
3 years ago
2
SOUHF: Alpha Orbitals Aren't Beta
#113
JonathonMisiewicz
closed
3 years ago
0
minor tweaks to work with proposed upstream psi4
#112
loriab
opened
3 years ago
0
Adds long awaited linalg tutorial
#111
dsirianni
opened
3 years ago
0
bug in Slater-Condon rules (Configuration Interaction)
#110
humeniuka
closed
3 years ago
0
Change Beginning of SCF Iterations Loop
#109
andyj10224
closed
3 years ago
0
Removed Extraneous Memory Footprint in RHF DIIS
#108
andyj10224
closed
3 years ago
0
Package for pypi and conda forge
#107
moorepants
closed
3 years ago
3
AO basis Overlap matrix is printed incorrectly via psi4numpy RHF_Hessian script.
#106
AlexB67
closed
3 years ago
11
Adds ADC(2) reference implementations
#105
obackhouse
closed
3 years ago
5
IR Intensities v2.0
#104
kcpearce
closed
3 years ago
19
Fix bug in Velocity Verlet
#103
jjgoings
closed
3 years ago
2
Gaussian-n composite methods
#102
berquist
opened
3 years ago
1
Update 5b_density-fitted-mp2.ipynb
#101
JonathonMisiewicz
closed
4 years ago
1
remove xfail after psi update
#100
loriab
closed
4 years ago
5
DF-LCCSD
#99
JonathonMisiewicz
closed
4 years ago
2
DF-LCCD
#98
JonathonMisiewicz
closed
4 years ago
1
excuse test until psi4 patched
#97
loriab
closed
4 years ago
1
OLCCD
#96
JonathonMisiewicz
closed
4 years ago
1
SCF Vibrational Circular Dichroism (VCD) Simulations
#95
kcpearce
closed
3 years ago
38
LCCSD
#94
JonathonMisiewicz
closed
4 years ago
0
LCCD
#93
JonathonMisiewicz
closed
4 years ago
4
Adds LT-MP2 reference implementation
#92
obackhouse
closed
4 years ago
3
Fix frequency-dependent iterative CPHF
#91
berquist
opened
4 years ago
2
added spin adapted UMP2 to psi4numpy
#90
mdav2
closed
4 years ago
3
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