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sunqm
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pyscf
Python module for quantum chemistry
Apache License 2.0
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how to get fci wavefunction after pyscf.fci.FCI
#20
yuhanzheng1
closed
1 year ago
1
How can I obtain and plot the UV-VIS , IR and NMR spectrum
#19
johTin
closed
2 years ago
1
A couple more changes
#18
bogdanoff
closed
2 years ago
0
spherical averaged dft
#17
binghuang2018
opened
3 years ago
3
error: identifier "XC_FAMILY_HYB_GGA" is undefined
#16
chchang6
closed
3 years ago
2
Read external FCIDUMP for use in FCI (not DMRG), or CCSD
#15
dithillobothrium
closed
4 years ago
1
setup.py seems broken
#14
mikaelhaglund
closed
4 years ago
1
dissertaion for dmrg
#13
lqhenwunai
closed
4 years ago
1
pyscf read molpro orbitals
#12
lqhenwunai
closed
4 years ago
1
adding spin_square() for UCCSD
#11
vonDonnerstein
closed
4 years ago
0
Tddft and sunqm link to libxc-3.0.1 is dead
#10
btglau
closed
4 years ago
2
ao2mo for complex orbitals
#9
cjimenezh
closed
5 years ago
1
fatal error: 'xcfun.h' file not found
#8
yurivict
closed
4 years ago
0
RuntimeError when running GDB17
#7
xptree
closed
5 years ago
1
AttributeError for geometric_solver
#6
xptree
closed
5 years ago
3
numpy LinAlgError for geometric_solver
#5
xptree
closed
5 years ago
3
NameError for geometric_solver
#4
xptree
closed
5 years ago
1
correction to 5164b79
#3
vonDonnerstein
closed
5 years ago
0
Bugfix: GHF
#2
vonDonnerstein
closed
5 years ago
0
k-EA-GCCSD diagonal correction and test
#1
vonDonnerstein
closed
5 years ago
0