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SebWouters
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CheMPS2
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
GNU General Public License v2.0
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/usr/bin/ld: libchemps2.so.3: undefined reference to `dorgqr_'
#84
buttercutter
opened
1 year ago
0
Definition of 1RDM [Question]
#83
JonathonMisiewicz
closed
2 years ago
2
CheMPS2Config.cmake's EXACT dependency on @TargetHDF5_VERSION@ is problematic
#82
mbanck
closed
2 years ago
5
A bug about openmp version
#81
zhaivanczha
closed
2 years ago
6
Control where temporary files are written
#80
JFurness1
closed
2 years ago
1
Fails to build with HDF5 1.12
#79
yurivict
closed
3 years ago
0
HDF5_C_INCLUDE_DIR-NOTFOUND
#78
defanet
closed
3 years ago
2
UHF calculation of Open-Shell systems. Spin-dependent FCIDUMP
#77
dithillobothrium
closed
3 years ago
5
DMRG-CASPT2 energy is different from CASPT2 energy for CASSCF(6,6) of N2 at cc-pVDZ
#76
1234zou
closed
4 years ago
4
anything wrong in the input file?
#75
1234zou
closed
4 years ago
4
dyld: lazy symbol binding failed. Strange linking
#74
dithillobothrium
closed
3 years ago
4
psi4conda plugin with CheMPS2
#73
aslam18theo
opened
5 years ago
0
Is CheMPS2 still being developed?
#72
anton-buyskikh
closed
2 years ago
3
Cmake and CXX
#71
gkc1000
closed
3 years ago
0
Tests failing with openblas
#70
wpoely86
closed
5 years ago
3
DMRG solver gives random order of multiple roots calculation
#69
hungpham2017
closed
5 years ago
12
Parallel support
#68
hungpham2017
closed
6 years ago
1
undefined symbol: _ZN7CheMPS23FCI10FillRandomEjPd
#67
jamcas
closed
6 years ago
5
link libs, lapack detection minor CMake fixes
#66
loriab
closed
6 years ago
0
find_package(OpenMP) fails with modern clang versions
#65
yurivict
closed
7 years ago
1
-ipo flag isn't supported by clang
#64
yurivict
closed
7 years ago
4
-flto flag makes clang to produce binary llvm code which causes 'Module format not recognized' error
#63
yurivict
closed
7 years ago
6
clang-40 build on FreeBSD fails: undefined reference to `dorglq_'
#62
yurivict
closed
7 years ago
4
How to use CHEMPS2 with OpenMolcas?
#61
ghost
closed
7 years ago
2
CMake 2.8
#60
quanp
closed
7 years ago
4
CMake 3.6 error
#59
doblinsky
closed
7 years ago
4
Lapack and HDF5 targets
#58
loriab
closed
7 years ago
3
Suggestion: orbital ordering
#57
quanp
closed
8 years ago
1
Misc and PyCheMPS2 linking
#56
loriab
closed
8 years ago
8
HDF5 linking on Mac
#55
loriab
closed
8 years ago
1
HDF5 and PyCheMPS2
#54
SebWouters
closed
8 years ago
0
Compilation problem when trying to build a shared library
#53
kannon92
closed
8 years ago
4
dmrg inconsistency
#52
lucamontana
closed
8 years ago
13
openmp mkl fix
#51
loriab
closed
8 years ago
1
OpenMP instability
#50
loriab
closed
8 years ago
12
Compilation breaks
#49
chburger
closed
8 years ago
5
find_package(CheMPS2 CONFIG)
#48
loriab
closed
8 years ago
1
Oscillator strength
#47
lucamontana
closed
8 years ago
6
CASSCFnewtonraphson.cpp:66]: (style) Redundant condition
#46
dcb314
closed
8 years ago
1
writing 2-rdm
#45
loriab
closed
8 years ago
4
NOONs printed out
#44
susilehtola
closed
8 years ago
1
CASPT2::solve signature trouble
#43
loriab
closed
8 years ago
3
psi4 build and keyword integration
#42
loriab
closed
8 years ago
7
Clarify meaning of natural orbitals for active space
#41
susilehtola
closed
8 years ago
2
Natural occupation number
#40
susilehtola
closed
8 years ago
5
Add shared-lib-only building
#39
matt-chan
closed
8 years ago
0
DMRG-CI and DMRG-PT2
#38
quanp
closed
8 years ago
5
Compilation error
#37
cuanto
closed
8 years ago
2
Cumulant approximation of 4RMD
#36
quanp
closed
8 years ago
23
Improving convergence in CheMPS2
#35
quanp
closed
8 years ago
8
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