| Thread Title |
Replies |
Views |
Last Action |
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
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9 |
2479 |
Mar 20th 9:34 pm
Jhammond |
nwchem compiling
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0 |
784 |
Mar 9th 5:33 am
Kanguru |
Transition dipole moment between excited states
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0 |
1208 |
Mar 3rd 5:07 am
Bxfine |
Problem when computing giao shieldings
|
4 |
984 |
Feb 22nd 7:41 am
Armando |
RT_TDDFT test case
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0 |
1010 |
Feb 20th 8:45 am
Bikash |
imaginary frequencies before the translations and rotations are projected out
|
1 |
1185 |
Feb 14th 7:02 am
Sean |
Geometry/gradient orientation
|
1 |
1312 |
Feb 4th 5:20 pm
Rangsiman |
Wondering about Unit conversion in RT-TDDFT
|
2 |
1133 |
Feb 4th 10:29 am
Rangsiman |
Exchange potential at each grid point.
|
0 |
962 |
Jan 28th 9:24 pm
Bikash Patra |
Problem in understanding of 2nd and 3rd derivative in Slater exchange in xc_dirac.F file.
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0 |
932 |
Jan 28th 9:27 am
Bikash Patra |
problem " eafsize "
|
2 |
2791 |
Jan 25th 3:10 pm
Yywalnut |
Understanding the movecs file
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0 |
1386 |
Jan 25th 10:25 am
Ytang |
dplot got all zero densities
|
2 |
1147 |
Jan 24th 7:15 pm
Ytang |
Problem in getting exchange energy of transition metals.
|
2 |
883 |
Jan 24th 10:32 am
Bikash Patra |
CDFT fails with error message "CDFT: Unable to improve the multipliers"
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1 |
1125 |
Jan 20th 9:30 pm
Rangsiman |
MP2: Counterpoise corrected geometry optimization fails
|
4 |
1218 |
Jan 20th 3:24 pm
DSVA |
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
|
4 |
1249 |
Jan 19th 7:33 pm
Rangsiman |
Chelation energy
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1 |
1028 |
Jan 9th 7:22 am
Sean |
Chelation energy
|
0 |
980 |
Jan 7th 5:41 pm
YuanqingWang |
ZORA-NMR calculation did not go forward.
|
0 |
960 |
Dec 29th 7:58 pm
NWfmohri |
Euler propagator in rt_tddft
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2 |
1125 |
Dec 28th 4:07 pm
Bikash |
Magnus propagator rt_tddft
|
0 |
896 |
Dec 28th 3:53 pm
Bikash |
Symmetry breaking in ZORA-NMR calculations
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2 |
1235 |
Dec 27th 12:30 am
NWfmohri |
Singularity in Pulay matrix - what does this error means ?
|
3 |
1085 |
Dec 23rd 7:34 am
Sean |
degenerate HOMO-LUMO and symmetry
|
2 |
2262 |
Dec 9th 3:50 pm
Jiachen |
Vibrational frequencies (comparison with Gaussian 09)
|
0 |
1606 |
Dec 2nd 7:41 am
Vedran Ivanic |