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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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CASSSCF MPI parallelization error
#186
VishalKJ
closed
4 years ago
8
Constrained Optimization with BAGEL
#185
moabe755
closed
4 years ago
1
OpenMPI runtime tuning (rankfile)
#184
VishalKJ
opened
4 years ago
5
XMS-CASPT2 Geometry Optimization
#183
meaganoakley
closed
5 years ago
3
Failure to build v12.2 with ICC 19.0.4, GCC-8.3, Boost 1.71.0: no instance of constructor std::pair
#182
drhpc
closed
5 years ago
8
CASSCF and CASPT2 NAC's
#181
DanielCAValente
closed
5 years ago
2
Hessian calculation using CASSCF method
#180
valievrashid
closed
5 years ago
9
Problem with natural occupation number in zcasscf
#179
xubwa
closed
5 years ago
3
The NMR shielding calculation at CASPT2 level of theory
#178
valievrashid
closed
5 years ago
1
Problem with CASPT2 calculations
#177
AndreyShtyrov
closed
5 years ago
1
checking for main in -lmkl_scalapack_lp64... no
#176
miroi
closed
5 years ago
3
Open MPI is not recommended ?
#175
miroi
closed
5 years ago
1
"SMITH requires MPI"
#174
miroi
closed
5 years ago
1
How to calculate needful amount of RAM for calculations.
#173
AndreyShtyrov
closed
5 years ago
2
Initial hessian
#172
AndreyShtyrov
opened
5 years ago
3
single state CASSCF dipole moment
#171
moritzH7
closed
5 years ago
3
segmentation fault when restart_cas is turned on in zcasscf
#170
xubwa
closed
5 years ago
1
How to get information about the orbital energy
#169
Jyotirmoyray
closed
5 years ago
1
[FYI] building BAGEL on Cray machines
#168
jeffhammond
opened
5 years ago
1
need to include <array> header
#167
jeffhammond
closed
5 years ago
0
fix missing header <array>
#166
jeffhammond
closed
5 years ago
1
Iridium df_basis
#165
yapolyak
closed
5 years ago
2
MECI search input example
#164
Jyotirmoyray
closed
5 years ago
4
Weight for each electronic state in CASSCF calculation
#163
Jyotirmoyray
closed
5 years ago
2
Could not find a version of the Boost::Regex library!
#162
miroi
closed
5 years ago
13
Merge pull request #1 from nubakery/master
#161
xubwa
closed
5 years ago
0
Feature request: Second-order NACME elements with CASPT2
#160
valievrashid
opened
5 years ago
4
XMS-CASPT2 rotation matrix
#159
oferfi
closed
5 years ago
8
CASSCF bug?
#158
ethan0879
closed
5 years ago
1
Max iteration reached during the second-order optimization.
#157
ethan0879
closed
5 years ago
1
nclosed value
#156
ethan0879
closed
5 years ago
1
Assert failure in geometry optimization with explicit bonds
#155
valievrashid
opened
5 years ago
15
the using "explicitbond"
#154
valievrashid
closed
5 years ago
12
Optimizaton this
#153
AlexPrihodko
closed
5 years ago
3
CASPT2 frequency calculation with parallelization
#152
jwpk1201
closed
5 years ago
4
bagel aborts with error "unregistered class"
#151
oivulf
closed
5 years ago
5
molden import fails when dkh is present
#150
jesusG-V
closed
5 years ago
3
How can I export an orbital file in each iteration of the geometry optimization
#149
dpvalverde
closed
5 years ago
3
Problem with a frequency calculation
#148
AlexPrihodko
closed
5 years ago
1
Initial FCI result of ZCASSCF depends on the "algorithm" keyword
#147
stknecht
closed
5 years ago
7
How to configure the memory per processor in BAGEL program
#146
dpvalverde
closed
5 years ago
1
Testsuite fails to build: undefined reference to symbol 'daxpy_'
#145
yurivict
closed
5 years ago
2
MEP_DIRECTION=0 leads to Hessian calculation
#144
yapolyak
closed
5 years ago
5
Compiling error bagel.1.1.1 with intel2017
#143
AndreyShtyrov
closed
5 years ago
9
BAGEL 1.2.0 Segmentation fault when running "save_ref"
#142
yapolyak
closed
5 years ago
4
BAGEL 1.2.0 parallel runs stuck
#141
vborin
closed
5 years ago
6
Oscillator strength for several electronic states
#140
dpvalverde
closed
5 years ago
8
Point Charge Embedding
#139
vamshimohank
closed
5 years ago
5
DKHgrad failure
#138
jesusG-V
closed
5 years ago
3
Different dipole moments in Bagel and MOLCAS (SHARC-Bagel interface)
#137
AlexPrihodko
closed
5 years ago
2
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