qsimulate-open bagel issues

qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library

GNU General Public License v3.0

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Qustion about NEVPT2 calculation for open shell systems to obtain excited states

#286 Yasto55 opened 2 months ago
0
Transition dipole moments

#285 Physfock closed 1 month ago
1
nacmtype

#284 Deping-Hu closed 3 months ago
4
The correct signs at determinants in CASSCF

#283 valievrashid closed 5 months ago
2
Compiling Issues

#282 AngeloRaymondRossi closed 1 month ago
2
NBO analysis using CASPT2 electron density from BAGEL?

#281 EvGeGr opened 6 months ago
0
XMS-CASPT2 Dyson orbitals

#280 humeniuka closed 5 months ago
6
Are NEVPT2 analytical gradients available in BAGEL?

#279 EvGeGr closed 7 months ago
1
Problems when compiling Bagel using an intel compiler (intel-2017.6.256)

#278 EvGeGr closed 7 months ago
0
Bagel Installation error in make

#277 satyam2709 closed 7 months ago
1
Failing of a test from TestSuite

#276 EvGeGr opened 7 months ago
0
Problem with configure: error: Could not link against boost_regex !

#275 EvGeGr closed 7 months ago
5
Ecp basis set

#274 darkcoordinate closed 7 months ago
1
How to get converged Lagrange multiplier in CASSCF

#273 lizhuzh closed 7 months ago
1
Segmentatipn Fault

#272 satyam2709 closed 1 year ago
2
Bagel installation : Boost regex library

#271 satyam2709 closed 1 year ago
1
can BAGEL output thermochemistry after the hessian and frequency calculation?

#270 ABQTrap closed 1 year ago
4
How to run calculations under point charge

#269 1637782459 closed 7 months ago
2
custom engine of geomeTRIC to work with BAGEL for constrained optimization ？

#268 ABQTrap opened 1 year ago
4
how to perform CASSCF calculation of diradical ?

#267 ABQTrap closed 1 year ago
3
geometric optimization end with only one optimization cycle

#266 ABQTrap closed 1 year ago
2
Problems when using CASPT2 method

#265 meng1027-wang opened 1 year ago
0
problem in NACME calculation using CASPT2 method

#264 Piju123 opened 1 year ago
1
Error encountered when compiling (undefined reference to bagel::Matrix1e ...)

#263 kalinitejxu opened 1 year ago
0
explicitbond error during excited state optimization

#262 saumik-psi opened 1 year ago
0
poor performance with AMD Threadripper 3970x

#261 craldaz opened 1 year ago
1
CASSCF calculation on large system

#260 similt opened 1 year ago
10
Errors in load_ref

#259 Lewis-Hutton1 opened 1 year ago
2
Problems compilling BAGEL using Boost 1.79.0

#258 rdguerrerom opened 2 years ago
1
Some primitives are missing in cc-pvdz

#257 FreemanTheMaverick closed 2 years ago
1
A memory problem with ecp basis sets

#256 FreemanTheMaverick opened 2 years ago
1
Relativistic CASSCF without density fitting

#255 AleksandraLeszczyk closed 1 year ago
2
Dyson method not working

#254 tnorthey closed 2 years ago
1
Keyword required for transition metal and actinide atoms

#253 AleksandraLeszczyk closed 2 years ago
1
Issues compiling BAGEL in Ubuntu 20.04.4 LTS

#252 AleksandraLeszczyk closed 2 years ago
2
A problem with iodine

#251 FreemanTheMaverick closed 2 years ago
4
Visualizing Complex-Valued Molecular Orbitals algorithm

#250 AMDALI closed 2 years ago
1
A question about df_basis

#249 WANGBO428 closed 2 years ago
1
./TestSuite fails without explanation

#248 yurivict closed 2 years ago
1
Natural orbitals for RAS-CI calculation?

#247 duykhoidang opened 2 years ago
1
2 1-rdm

#246 ewapastorczak closed 2 years ago
0
How to read moden file in ASD calculations

#245 WANGBO428 closed 2 years ago
4
Final XMS-CASPT2 CI vector

#244 LinyaoZhang closed 2 years ago
5
Another problem in CASPT2 gradient

#243 FreemanTheMaverick opened 2 years ago
2
Testcase he3_svp_asd-dmrg fails with MPICH 4.0.1

#242 mbanck opened 2 years ago
5
XMS-CASPT state characters

#241 erjvd closed 2 years ago
1
Failing tests on s390x

#240 utkarsh2102 closed 2 years ago
4
Fix underlying problem in #229

#239 shiozaki closed 2 years ago
1
Fix underlying issue for #237

#238 shiozaki closed 2 years ago
0
util:math:sphharmonics: fix build failure with GCC-11

#237 slyon closed 2 years ago
1