General Topics

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1909 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1976 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5478 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Calculation of exchange potential for meta-gga functional.
Started By : Bikash Patra
0 181 Apr 14th 12:26 pm
Bikash Patra
NWchem only recognizes P1 space group
Started By : Kianooshk
0 135 Apr 14th 11:28 am
Kianooshk
Problem in running CS2 molecule.
Started By : Bikash Patra
2 192 Mar 28th 8:31 am
Bikash Patra
Question about Fukui Reactivity Parameters from Chemcraft's developers
Started By : Rintontin
1 274 Mar 26th 9:14 am
Rintontin
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 1089 Mar 20th 9:34 pm
Jhammond
nwchem compiling
Started By : Kanguru
0 173 Mar 9th 5:33 am
Kanguru
Transition dipole moment between excited states
Started By : Bxfine
0 266 Mar 3rd 5:07 am
Bxfine
Problem when computing giao shieldings
Started By : Armando
4 302 Feb 22nd 7:41 am
Armando
RT_TDDFT test case
Started By : Bikash
0 240 Feb 20th 8:45 am
Bikash
imaginary frequencies before the translations and rotations are projected out
Started By : Amelia
1 303 Feb 14th 7:02 am
Sean
Geometry/gradient orientation
Started By : Cgr
1 484 Feb 4th 5:20 pm
Rangsiman
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 257 Feb 4th 10:29 am
Rangsiman
Exchange potential at each grid point.
Started By : Bikash Patra
0 256 Jan 28th 9:24 pm
Bikash Patra
Problem in understanding of 2nd and 3rd derivative in Slater exchange in xc_dirac.F file.
Started By : Bikash Patra
0 246 Jan 28th 9:27 am
Bikash Patra
problem " eafsize "
Started By : Lilabdb
2 1583 Jan 25th 3:10 pm
Yywalnut
Understanding the movecs file
Started By : Ytang
0 282 Jan 25th 10:25 am
Ytang
dplot got all zero densities
Started By : Ytang
2 237 Jan 24th 7:15 pm
Ytang
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 205 Jan 24th 10:32 am
Bikash Patra
CDFT fails with error message "CDFT: Unable to improve the multipliers"
Started By : Rangsiman
0 203 Jan 20th 9:30 pm
Rangsiman
MP2: Counterpoise corrected geometry optimization fails
Started By : DSVA
4 289 Jan 20th 3:24 pm
DSVA
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
Started By : Rangsiman
4 279 Jan 19th 7:33 pm
Rangsiman
ZORA in nwchem
Started By : Guest -
4 3075 Jan 17th 3:55 am
JLV
Chelation energy
Started By : YuanqingWang
1 256 Jan 9th 7:22 am
Sean
Chelation energy
Started By : YuanqingWang
0 223 Jan 7th 5:41 pm
YuanqingWang
ZORA-NMR calculation did not go forward.
Started By : NWfmohri
0 235 Dec 29th 7:58 pm
NWfmohri
Euler propagator in rt_tddft
Started By : Bikash
2 348 Dec 28th 4:07 pm
Bikash

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