General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Thread Title Replies Views Last Action
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
9 2479 Mar 20th 9:34 pm
Jhammond
nwchem compiling
0 784 Mar 9th 5:33 am
Kanguru
Transition dipole moment between excited states
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
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.
0 932 Jan 28th 9:27 am
Bikash Patra
problem " eafsize "
2 2791 Jan 25th 3:10 pm
Yywalnut
Understanding the movecs file
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"
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
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
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
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

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