General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	13620	Dec 14th 2:51 pm Edoapra

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Thread Title	Replies	Views	Last Action
Problem when computing giao shieldings	4	983	Feb 22nd 7:41 am Armando
RT_TDDFT test case	0	1009	Feb 20th 8:45 am Bikash
imaginary frequencies before the translations and rotations are projected out	1	1184	Feb 14th 7:02 am Sean
Geometry/gradient orientation	1	1311	Feb 4th 5:20 pm Rangsiman
Wondering about Unit conversion in RT-TDDFT	2	1132	Feb 4th 10:29 am Rangsiman
Exchange potential at each grid point.	0	961	Jan 28th 9:24 pm Bikash Patra
Problem in understanding of 2nd and 3rd derivative in Slater exchange in xc_dirac.F file.	0	931	Jan 28th 9:27 am Bikash Patra
problem " eafsize "	2	2790	Jan 25th 3:10 pm Yywalnut
Understanding the movecs file	0	1385	Jan 25th 10:25 am Ytang
dplot got all zero densities	2	1146	Jan 24th 7:15 pm Ytang
Problem in getting exchange energy of transition metals.	2	882	Jan 24th 10:32 am Bikash Patra
CDFT fails with error message "CDFT: Unable to improve the multipliers"	1	1124	Jan 20th 9:30 pm Rangsiman
MP2: Counterpoise corrected geometry optimization fails	4	1217	Jan 20th 3:24 pm DSVA
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?	4	1248	Jan 19th 7:33 pm Rangsiman
Chelation energy	1	1027	Jan 9th 7:22 am Sean
Chelation energy	0	979	Jan 7th 5:41 pm YuanqingWang
ZORA-NMR calculation did not go forward.	0	959	Dec 29th 7:58 pm NWfmohri
Euler propagator in rt_tddft	2	1124	Dec 28th 4:07 pm Bikash
Magnus propagator rt_tddft	0	895	Dec 28th 3:53 pm Bikash
Symmetry breaking in ZORA-NMR calculations	2	1234	Dec 27th 12:30 am NWfmohri
Singularity in Pulay matrix - what does this error means ?	3	1084	Dec 23rd 7:34 am Sean
degenerate HOMO-LUMO and symmetry	2	2261	Dec 9th 3:50 pm Jiachen
Vibrational frequencies (comparison with Gaussian 09)	0	1605	Dec 2nd 7:41 am Vedran Ivanic
Error message in "dft_3cincor"	3	1248	Nov 29th 12:41 pm Edoapra
NMR, ZORA, and SCF convergence	0	1210	Nov 20th 5:57 am Wtransue

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