SebWouters/CheMPS2
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
C++GPL-2.0
Issues
- 0
- 2
Definition of 1RDM [Question]
#83 opened by JonathonMisiewicz - 3
Is CheMPS2 still being developed?
#72 opened by anton-buyskikh - 5
- 6
A bug about openmp version
#81 opened by zhaivanczha - 1
Control where temporary files are written
#80 opened by JFurness1 - 2
HDF5_C_INCLUDE_DIR-NOTFOUND
#78 opened by defanet - 4
- 0
Cmake and CXX
#71 opened by gkc1000 - 5
- 0
Fails to build with HDF5 1.12
#79 opened by yurivict - 4
DMRG-CASPT2 energy is different from CASPT2 energy for CASSCF(6,6) of N2 at cc-pVDZ
#76 opened by 1234zou - 4
anything wrong in the input file?
#75 opened by 1234zou - 0
psi4conda plugin with CheMPS2
#73 opened by aslam18theo - 3
Tests failing with openblas
#70 opened by wpoely86 - 12
- 1
Parallel support
#68 opened by hungpham2017 - 5
undefined symbol: _ZN7CheMPS23FCI10FillRandomEjPd
#67 opened by jamcas - 4
-ipo flag isn't supported by clang
#64 opened by yurivict - 1
- 6
-flto flag makes clang to produce binary llvm code which causes 'Module format not recognized' error
#63 opened by yurivict - 4
- 2
How to use CHEMPS2 with OpenMolcas?
#61 opened - 4
- 4
CMake 3.6 error
#59 opened by doblinsky - 1
Suggestion: orbital ordering
#57 opened by quanp - 0
HDF5 and PyCheMPS2
#54 opened by SebWouters - 4
- 13
dmrg inconsistency
#52 opened by lucamontana - 12
OpenMP instability
#50 opened by loriab - 5
Compilation breaks
#49 opened by chburger - 6
Oscillator strength
#47 opened by lucamontana - 4
writing 2-rdm
#45 opened by loriab - 1
- 1
NOONs printed out
#44 opened by susilehtola - 3
CASPT2::solve signature trouble
#43 opened by loriab - 2
- 5
Natural occupation number
#40 opened by susilehtola - 0
Add shared-lib-only building
#39 opened by matt-chan - 23
Cumulant approximation of 4RMD
#36 opened by quanp - 5
DMRG-CI and DMRG-PT2
#38 opened by quanp - 2
Compilation error
#37 opened by cuanto - 8
Improving convergence in CheMPS2
#35 opened by quanp - 4
About psi4 plugin for CheMPS2
#34 opened by JunboLu - 3
About PyCheMPS2
#33 opened by JunboLu - 4
1-RDM, 2-RDM and canonical orbitals
#32 opened by cuanto - 2
DMRGSCF::construct_gradient
#31 opened by lucamontana - 6
CASPT2 openmp PARALLELIZATION
#30 opened by lucamontana - 32
chemps2 1.7 version : mpi error
#28 opened by lucamontana - 0
CAS selection
#29 opened by SebWouters