General Topics

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 38 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2067 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2190 Jan 28th 1:50 pm
Edoapra

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Thread Title Replies Views Last Action
Hello, I am a new member, not yet downloaded/installed NWChem
Started By : Brajib
0 148 Jun 2nd 8:39 am
Brajib
import wavefunction
Started By : Mouse
0 208 May 21st 8:01 pm
Mouse
use nwchem as a library (plans)
Started By : Stanos4
1 512 May 19th 12:48 pm
Bylaska
Transition moments from DPLOT cube file transition density
Started By : TomasN
0 237 May 5th 3:33 pm
TomasN
Is it possible to combine FON and the Raman calculations?
Started By : AisanahtuE
1 222 Apr 30th 8:34 pm
AisanahtuE
About"ga_orthog: hard zero"
Started By : Jianyong Yuan
2 357 Apr 14th 6:23 pm
Jianyong Yuan
Calculation of exchange potential for meta-gga functional.
Started By : Bikash Patra
0 227 Apr 14th 11:26 am
Bikash Patra
NWchem only recognizes P1 space group
Started By : Kianooshk
0 162 Apr 14th 10:28 am
Kianooshk
Problem in running CS2 molecule.
Started By : Bikash Patra
2 233 Mar 28th 7:31 am
Bikash Patra
Question about Fukui Reactivity Parameters from Chemcraft's developers
Started By : Rintontin
1 344 Mar 26th 8:14 am
Rintontin
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 1196 Mar 20th 8:34 pm
Jhammond
nwchem compiling
Started By : Kanguru
0 217 Mar 9th 4:33 am
Kanguru
Transition dipole moment between excited states
Started By : Bxfine
0 324 Mar 3rd 4:07 am
Bxfine
Problem when computing giao shieldings
Started By : Armando
4 348 Feb 22nd 6:41 am
Armando
RT_TDDFT test case
Started By : Bikash
0 307 Feb 20th 7:45 am
Bikash
imaginary frequencies before the translations and rotations are projected out
Started By : Amelia
1 371 Feb 14th 6:02 am
Sean
Geometry/gradient orientation
Started By : Cgr
1 545 Feb 4th 4:20 pm
Rangsiman
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 314 Feb 4th 9:29 am
Rangsiman
Exchange potential at each grid point.
Started By : Bikash Patra
0 293 Jan 28th 8:24 pm
Bikash Patra
Problem in understanding of 2nd and 3rd derivative in Slater exchange in xc_dirac.F file.
Started By : Bikash Patra
0 302 Jan 28th 8:27 am
Bikash Patra
problem " eafsize "
Started By : Lilabdb
2 1663 Jan 25th 2:10 pm
Yywalnut
Understanding the movecs file
Started By : Ytang
0 357 Jan 25th 9:25 am
Ytang
dplot got all zero densities
Started By : Ytang
2 277 Jan 24th 6:15 pm
Ytang
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 235 Jan 24th 9:32 am
Bikash Patra
CDFT fails with error message "CDFT: Unable to improve the multipliers"
Started By : Rangsiman
0 239 Jan 20th 8:30 pm
Rangsiman
MP2: Counterpoise corrected geometry optimization fails
Started By : DSVA
4 347 Jan 20th 2:24 pm
DSVA

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