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(34 matches)
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35984
2016-01-26 13:19
2016-01-26 13:36
bug in calculating mulliken in excited states
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
7
7
Fechado
Fixed
34642
2014-11-26 17:22
2014-11-27 00:57
bugs in parallel calculation of forces
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
7
5 - Medium
Fechado
Fixed
32866
2014-01-08 10:18
2014-01-08 15:59
Add Zn to MNDO, AM1, and PM3
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
7
7
Fechado
Fixed
36153
2016-03-15 15:33
2016-03-17 16:55
Direct calculation of 2 electron integral
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
6
5 - Medium
Fechado
Fixed
35993
2016-01-27 21:14
2016-01-27 22:29
excited state correction in dipole moment
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
6
6
Fechado
Fixed
32752
2013-12-31 00:01
2014-01-05 19:08
Ghost atoms
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
6
6
Fechado
Won't Fix
32094
2013-09-23 11:46
2015-05-14 11:33
support Fujitsu compiler (FX10)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
6
6
Fechado
Fixed
36474
2016-07-22 17:19
2016-07-22 17:27
bug in calculating mulliken in excited states 2
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
9 - Highest
Fechado
Fixed
36466
2016-07-16 21:56
2016-07-20 12:56
mullikens
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Nenhum
35998
2016-01-28 22:15
2016-01-28 22:37
Avoiding degenerate MO energy
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
35100
2015-05-01 11:41
2015-05-06 14:16
tunig of loadbalance for half triangle matrix
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
35088
2015-04-28 00:37
2015-04-28 04:28
parallel drawing of electron and hole densities
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
35085
2015-04-25 16:39
2015-04-27 09:54
parallel drawing of MOs
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
35081
2015-04-24 00:29
2015-04-24 00:58
negative value for hole-plot
mikiya_fujii
mikiya_fujii
Patches
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
34694
2014-12-12 11:35
2015-04-24 17:18
second derivative (numerical)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
34049
2014-07-16 03:19
2014-07-16 03:20
bug in mpi/AsyncCommunicator.h
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
34045
2014-07-15 10:49
2014-07-15 20:27
Space fixed atoms in optimization
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
33724
2014-04-29 11:22
2014-04-29 14:02
Enable atoms for adding bare VdW.
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
33722
2014-04-29 02:29
2014-04-29 10:19
Add Cl (chlorine)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
33721
2014-04-29 01:26
2014-04-29 01:28
Add F (Fluorine)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
33050
2014-01-30 13:34
2014-02-20 18:34
Sum of charge of a part of moleule
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
32884
2014-01-10 18:31
2014-01-10 19:05
Oscillator Strength
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
32883
2014-01-10 18:25
2014-01-10 19:11
-lboost_system is added in BOOST_LIBS in makefiles.
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
32469
2013-11-22 02:30
2013-12-19 10:48
environmental point charges
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Aberto
Nenhum
31916
2013-08-24 01:22
2016-01-28 22:39
Scalapck to diagonalize HF matrix
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Fechado
Fixed
31814
2013-07-31 16:15
2014-04-24 19:19
MPI-parallelization
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
7
Aberto
Nenhum
28791
2012-06-19 17:58
2013-12-19 09:12
Semiclassical method (NASCO)
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
5 - Medium
5 - Medium
Aberto
Nenhum
34050
2014-07-16 11:36
2014-07-16 13:46
output format of molecular which user wanna calculates and MPI-conditions are modified.
mikiya_fujii
mikiya_fujii
Patches
ver0.4.0
4
3
Fechado
Fixed
32946
2014-01-20 09:52
2014-01-20 10:40
Print wavenumber for each excitation energy
mikiya_fujii
mikiya_fujii
Feature Requests
ver0.4.0
4
4
Fechado
Fixed
32840
2014-01-06 09:15
2014-01-06 09:50
copy right for 2014
mikiya_fujii
mikiya_fujii
Patches
ver0.4.0
3
3
Fechado
Fixed
32750
2013-12-30 01:31
2013-12-30 02:36
Use Atom::GetCoreMass than Atom::GetAtomicMass if possible
mikiya_fujii
mikiya_fujii
Patches
ver0.4.0
2
1 - Lowest
Fechado
Fixed
32677
2013-12-25 19:58
2013-12-25 21:12
Rename electronic shell
mikiya_fujii
mikiya_fujii
Patches
ver0.4.0
2
1 - Lowest
Fechado
Fixed
32852
2014-01-07 09:55
2014-01-07 09:56
Maintenance of src/tools/paramYZ
mikiya_fujii
mikiya_fujii
Patches
ver0.4.0
1 - Lowest
1 - Lowest
Fechado
Fixed
32679
2013-12-25 20:49
2013-12-25 20:51
small bug in index of coefficient of CIS eigenvector
mikiya_fujii
mikiya_fujii
Bugs
ver0.4.0
1 - Lowest
1 - Lowest
Fechado
Nenhum