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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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About psi4 plugin for CheMPS2
#34
JunboLu
closed
8 years ago
4
About PyCheMPS2
#33
JunboLu
closed
8 years ago
3
1-RDM, 2-RDM and canonical orbitals
#32
cuanto
closed
8 years ago
4
DMRGSCF::construct_gradient
#31
lucamontana
closed
8 years ago
2
CASPT2 openmp PARALLELIZATION
#30
lucamontana
closed
8 years ago
6
CAS selection
#29
SebWouters
closed
8 years ago
0
chemps2 1.7 version : mpi error
#28
lucamontana
closed
8 years ago
32
How to run the code
#27
Wangwei-Lan
closed
8 years ago
5
Make tests of travis verbose
#26
wpoely86
closed
8 years ago
0
Add logo with build status on top
#25
wpoely86
closed
8 years ago
0
Add continuous testing
#24
wpoely86
closed
8 years ago
0
DMRG-CASPT2
#23
MThomasRed92
closed
8 years ago
1
Questions about output files
#22
nesquik91
closed
8 years ago
15
chemps2 run error
#21
lucamontana
closed
8 years ago
6
Installing questions with psi4 plugin option
#20
nesquik91
closed
8 years ago
7
Compilation problem on Mac OS Yosemite with newest version
#19
kannon92
closed
8 years ago
5
key errors while running CheMPS2/integrals/pyscf/example3.py
#18
dingld
closed
9 years ago
5
Undefined reference to 'XXX', such as`CheMPS2::Initialize::Init()' while compling test1.cpp
#17
dingld
closed
9 years ago
3
Make PyCheMPS2 installable
#16
tovrstra
closed
9 years ago
0
cmake changes for versatility
#15
loriab
closed
9 years ago
0
Save number of electrons in HDF5 file
#14
wpoely86
closed
10 years ago
1
Pass filename to HDF5 file with Hamiltonian constructor
#13
wpoely86
closed
10 years ago
1
run task from existing 1e and 2e files
#12
Konjkov
closed
10 years ago
1
Updated docs
#11
wpoely86
closed
10 years ago
0
README.md fixes
#10
wpoely86
closed
10 years ago
0
Updated docs
#9
wpoely86
closed
10 years ago
0
Update docs
#8
wpoely86
closed
10 years ago
0
Doc update 1
#7
wpoely86
closed
10 years ago
0
MoldenWriter.write has changed in latest psi4 version
#6
Konjkov
closed
10 years ago
2
Now with the actual header file
#5
wpoely86
closed
10 years ago
0
Force use of HDF5 1.8 API
#4
wpoely86
closed
10 years ago
0
libhdf5-serial-dev ver. 1.8 is not compatible with CheMPS2
#3
Konjkov
closed
10 years ago
2
Updated doxygen documentation
#2
wpoely86
closed
10 years ago
0
Some improvements
#1
wpoely86
closed
10 years ago
0
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