| Thread Title |
Replies |
Views |
Last Action |
Wondering about Unit conversion in RT-TDDFT
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2 |
1035 |
Feb 4th 10:29 am
Rangsiman |
Exchange potential at each grid point.
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0 |
900 |
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 |
876 |
Jan 28th 9:27 am
Bikash Patra |
problem " eafsize "
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2 |
2699 |
Jan 25th 3:10 pm
Yywalnut |
Understanding the movecs file
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0 |
1293 |
Jan 25th 10:25 am
Ytang |
dplot got all zero densities
|
2 |
1083 |
Jan 24th 7:15 pm
Ytang |
Problem in getting exchange energy of transition metals.
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2 |
801 |
Jan 24th 10:32 am
Bikash Patra |
CDFT fails with error message "CDFT: Unable to improve the multipliers"
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1 |
1050 |
Jan 20th 9:30 pm
Rangsiman |
MP2: Counterpoise corrected geometry optimization fails
|
4 |
1130 |
Jan 20th 3:24 pm
DSVA |
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
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4 |
1155 |
Jan 19th 7:33 pm
Rangsiman |
Chelation energy
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1 |
943 |
Jan 9th 7:22 am
Sean |
Chelation energy
|
0 |
924 |
Jan 7th 5:41 pm
YuanqingWang |
ZORA-NMR calculation did not go forward.
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0 |
888 |
Dec 29th 7:58 pm
NWfmohri |
Euler propagator in rt_tddft
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2 |
1066 |
Dec 28th 4:07 pm
Bikash |
Magnus propagator rt_tddft
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0 |
818 |
Dec 28th 3:53 pm
Bikash |
Symmetry breaking in ZORA-NMR calculations
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2 |
1181 |
Dec 27th 12:30 am
NWfmohri |
Singularity in Pulay matrix - what does this error means ?
|
3 |
989 |
Dec 23rd 7:34 am
Sean |
degenerate HOMO-LUMO and symmetry
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2 |
2153 |
Dec 9th 3:50 pm
Jiachen |
Vibrational frequencies (comparison with Gaussian 09)
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0 |
1543 |
Dec 2nd 7:41 am
Vedran Ivanic |
Error message in "dft_3cincor"
|
3 |
1176 |
Nov 29th 12:41 pm
Edoapra |
NMR, ZORA, and SCF convergence
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0 |
1142 |
Nov 20th 5:57 am
Wtransue |
User-friendly softwares for NWChem?
|
1 |
1272 |
Nov 18th 10:50 am
Edoapra |
Hyperfine structure
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0 |
1073 |
Oct 25th 9:25 am
Jacques |
ZORA & Memory/Hard Disk Space Problems
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1 |
1688 |
Oct 24th 2:46 pm
Edoapra |
lines of tension within a nanostructure
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2 |
945 |
Sep 12th 7:39 am
Afdemoura |