| Thread Title |
Replies |
Views |
Last Action |
nwchem processes running after tests done
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0 |
12 |
Jun 3rd 7:15 am
Adiazrenteria |
NMR with Relativistic Spin-Orbit Coupling
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0 |
27 |
May 30th 8:36 am
Diego paschoal |
Running the ET(electronic coupling) module
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2 |
319 |
May 27th 6:41 pm
Nishat |
Hyperpolarizability of HF1 2
|
16 |
378 |
May 24th 5:18 pm
Xiongyan21 |
Nwchem vibrational analysis for adsorbed species
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1 |
46 |
May 23rd 12:37 am
Xiongyan21 |
restart RT-TDDFT
|
2 |
797 |
May 16th 6:33 am
Shima |
Continue calculations from last point
|
2 |
1498 |
May 16th 6:16 am
Shima |
task gradient failed
|
1 |
69 |
May 14th 12:26 pm
Edoapra |
No output in CDFT calculation after running long time
|
0 |
65 |
May 3rd 10:46 pm
Jabed |
Can Intel MKL make NWCHEM faster in fluorescence calculation?
|
4 |
214 |
Apr 26th 11:33 pm
Xiongyan21 |
Quantum computing DUCC fails for uracil
|
1 |
85 |
Apr 23rd 10:25 pm
Xiongyan21 |
Quantum computing bare Hamitonian fails for uracil
|
0 |
81 |
Apr 22nd 12:43 am
Xiongyan21 |
CCSD Lambda iteration divergence in open-shell anions
|
0 |
92 |
Apr 21st 4:40 am
A-kornev1971 |
"band_Grsm_list_start:get heap 0" error
|
1 |
75 |
Apr 16th 4:19 pm
Edoapra |
Freq Calculation Error
|
1 |
115 |
Mar 31st 11:27 am
Edoapra |
NEB-CI
|
0 |
93 |
Mar 31st 11:16 am
Reza |
Proper way to restart geometry optimization
|
1 |
116 |
Mar 17th 5:58 pm
Edoapra |
TCE(CCSD(T)) crash during integral transformation
|
3 |
145 |
Mar 13th 11:26 am
Edoapra |
Setting Memory by Environment Variables
|
2 |
133 |
Mar 12th 9:04 pm
Chiensh |
NWChem 7.0 Memory Error "dneadiag: ysyev err.ne.0"
|
2 |
120 |
Mar 12th 5:29 pm
Florianj |
How to prevent any modification of input geometry
|
2 |
178 |
Feb 25th 2:42 am
MoritzBraun |
Repeated messages: Unable to open benzene.nw --- appending .nw
|
2 |
160 |
Feb 20th 11:39 pm
MoritzBraun |
-esp.cube and -esp.cube_eld.cube files
|
4 |
345 |
Feb 10th 11:05 am
Edoapra |
VSCF crash with "util_jacobi: ierr 1"
|
2 |
298 |
Jan 27th 8:12 am
Epj |
CPMD mapping error
|
0 |
221 |
Jan 20th 12:52 pm
Minia8 |