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qsimulate-open
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bagel
Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Atomic species available
#235
glopez7057
closed
2 years ago
4
An interface script for facilitating Bagel's CASPT2 optimization with Gaussian
#234
FreemanTheMaverick
closed
2 years ago
2
CASPT2 gradient crashed
#233
FreemanTheMaverick
closed
2 years ago
4
Compilation error
#232
FreemanTheMaverick
closed
2 years ago
4
Error compiling bagel
#231
angelinesalberto
closed
2 years ago
5
Wrong description of nclosed in BAGEL manual?
#230
D16ERG
closed
2 years ago
1
Add missing boost includes and fix ambiguous function call
#229
susilehtola
closed
2 years ago
13
Issues compiling BAGEL in Fedora
#228
susilehtola
opened
3 years ago
2
Numerical Hessian Code
#227
bessvlai
closed
3 years ago
3
Intel MKL ERROR when starting construction of dimer Hamiltonian using ASD method
#226
WANGBO428
closed
3 years ago
0
optimization of geometry using the RelCASSCF within the external magnetic field
#225
valievrashid
closed
2 years ago
2
Error in installation
#224
mushirthodika
closed
3 years ago
1
Problem with duplicate the results in the ”Communication: Active-space decomposition for molecular dimers“article
#223
WANGBO428
closed
3 years ago
2
nclosed while using ecp and interfacing with sharc
#222
BidhanChandra
closed
3 years ago
1
Restart for Force calculations
#221
abiancar11
closed
3 years ago
2
Specifying spin for conical intersection optimizations?
#220
chertianser
closed
3 years ago
1
MDCI Difference Gradient Scaling
#219
bapride11
closed
3 years ago
3
Transition density matrix at CASPT2 level of theory
#218
Jyotirmoyray
closed
3 years ago
17
MCSCF Density Matrices
#217
Jyotirmoyray
closed
3 years ago
4
Installation error
#216
wubaihua
closed
3 years ago
4
Linear molecule optimization
#215
valievrashid
opened
3 years ago
2
Question: Is there a possibility of importing orbital data from CASSCF of other programs?
#214
Alexandr-Zaykov
closed
3 years ago
2
MECI singlet (S0) and triplet (T0)
#213
goofus
closed
3 years ago
1
rohf orbital occupancy
#212
Jyotirmoyray
closed
3 years ago
1
Omitting CI space construction when "only_ints" is set
#211
robert-anderson
closed
3 years ago
1
spin-orbit coupling calculation
#210
ning0035
opened
3 years ago
1
Problem with "algorithm" : "noopt" option in CASSCF
#209
tpitesa
closed
2 years ago
4
Z vector equation error constant throughout iterations
#208
nagb
closed
3 years ago
6
XMS-CASPT2 analytical gradients
#207
makochman
closed
3 years ago
3
How to accelerate the convergence for optimization of MECI
#206
panwangzhou
opened
3 years ago
0
Using diffuse basis sets
#205
papai-coder
closed
4 years ago
3
EXIT CODE: 7; CASPT2 with imaginary shifts
#204
Alexandr-Zaykov
opened
4 years ago
1
XMS-CASPT2 rotation matrix
#203
panwangzhou
closed
4 years ago
1
CI space accountancy
#202
nagb
closed
4 years ago
2
Relativistic NEVPT2
#201
xubwa
closed
4 years ago
4
Running multiple CASPT2 jobs
#200
moabe84
closed
4 years ago
0
Calculate gradient for states in the order of XMS-CASPT2 energy
#199
lijingbai2009
closed
4 years ago
0
Running TestSuits in Parallel?
#198
yangliu2009
closed
2 years ago
5
Frequency Visualization
#197
VishalKJ
closed
4 years ago
1
Segfault while running testsuite
#196
mscho527
closed
4 years ago
0
Dyson orbitals for CASSCF wavefunctions
#195
humeniuka
closed
3 years ago
4
CASPT2 gradient parallelization error - unknown error
#194
AlexPrihodko
closed
3 years ago
1
printing ROHF orbitals to molden file leads to crash
#193
humeniuka
closed
4 years ago
1
Calculation of Spin Orbit Coupling
#192
Jyotirmoyray
closed
4 years ago
1
XMS-CASPT2 gradient parallelization bug - not reproduced
#191
nomotoatsu
closed
2 years ago
11
Feature request: Optimization with constraints
#190
Alexandr-Zaykov
closed
4 years ago
1
ECP issues (Zn, Br)
#189
yapolyak
closed
4 years ago
2
4 failures in testsuite
#188
VishalKJ
opened
4 years ago
0
The error with CASPT2 calculation
#187
valievrashid
closed
4 years ago
7
CASSSCF MPI parallelization error
#186
VishalKJ
closed
4 years ago
8
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