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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2053 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2180 Jan 28th 1:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5668 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
Access DFT solution coefficients for LCAO from python
Started By : Den59
9 597 Aug 29th 12:34 pm
Den59
How to deduce "phase factor" or "fermion sign"?
Started By : Frank
0 284 Aug 23rd 6:32 am
Frank
Slow Frequency Calculations
Started By : D722r894
0 515 Aug 12th 6:51 am
D722r894
Electron density.cube file
Started By : P99
1 675 Jul 27th 6:34 am
Sean
DFT convergence issues
Started By : Manndar22
1 452 Jul 27th 6:30 am
Sean
dft directive help required
Started By : Neo
0 461 Jul 13th 4:54 am
Neo
Is it eligible to use the combination of DKH and SODFT
Started By : Ikea1984
1 552 Jul 6th 9:21 am
Edoapra
Merz-kollman charges
Started By : Mlozano
0 583 Jun 29th 7:19 pm
Mlozano
Are these definitions correct for the functionals I am trying to define?
Started By : Beulahsu
9 7143 Jun 22nd 8:59 am
Niri
Geometry optimization along one particular axis
Started By : Nwchemy
0 438 Jun 20th 1:34 pm
Nwchemy
How to optimized a metal organic framework with a large ligand?
Started By : Holyriver6
0 360 Jun 18th 12:41 pm
Holyriver6
Geometry optimization with dispersion correction vdw 3
Started By : Danielreta
3 475 Jun 15th 8:39 am
Edoapra
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 589 Jun 10th 5:08 am
Danielreta
Raman Spectrum of carbon chains: How to identify the vibrational modes
Started By : Alarcj
1 589 Jun 6th 11:54 am
Alarcj
Segmentation Violation error, status=: 11
Started By : Frank.ramirez
1 394 Jun 3rd 2:43 pm
Frank.ramirez
reference for LC-PBE
Started By : Yuh515
1 710 May 25th 1:13 pm
Niri
Inline specification of basis set
Started By : Danielreta
2 401 May 20th 2:29 am
Danielreta
bonds and angles energy of unusually chemical compound
Started By : KAZat
1 510 May 17th 7:54 am
KAZat
Two bugs affecting ZMATRIX directive
Started By : Marcof
2 589 May 13th 12:36 am
Marcof
problem with compilation
Started By : Anny
5 525 May 11th 10:10 am
Edoapra
How is HOMO-LUMO gap value calculated?
Started By : Rookiequeen
1 471 May 11th 10:04 am
Edoapra
??NYT??????@M ?????UP&
Started By : 8383bmw
0 271 May 9th 9:10 pm
8383bmw
Raman calculations at zero kelvin
Started By : Alarcj
0 427 Apr 27th 10:10 am
Alarcj
LC-wPBE problem
Started By : Yuh515
1 1026 Apr 19th 9:31 am
Niri
unknown SCFTYPE error
Started By : Neo
1 588 Apr 14th 11:38 am
Edoapra

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