NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 348 Dec 3rd 3:06 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2048 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2177 Jan 28th 1:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5664 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
M06-2x and DISP v.4
Started By : Lmihael
3 82 Dec 4th 12:40 pm
Edoapra
Molekel and Nwchem Ouput
Started By : Reoverstreet
3 2229 Nov 13th 3:55 pm
Vladimir
Temperature Accelerated Molecular Dynamics
Started By : Silvio
0 38 Nov 10th 9:32 pm
Silvio
Relativistic spin-spin couplings
Started By : Hmsenn
1 69 Nov 2nd 12:53 pm
Niri
cvr_scaling and torsional angle
Started By : Sandile5
0 30 Oct 27th 6:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 1964 Oct 26th 5:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
Started By : Sthomas
0 41 Oct 18th 11:25 am
Sthomas
Feature request: write entropy to RTDB
Started By : Drhaney
2 131 Aug 9th 6:43 pm
Drhaney
Raman plot point number
Started By : Faklerus
4 137 Jul 31st 4:59 am
Faklerus
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 140 Jul 24th 4:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 211 May 23rd 9:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman
0 202 May 2nd 7:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria
0 223 Mar 7th 6:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 873 Mar 3rd 4:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 665 Feb 13th 4:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 575 Feb 11th 9:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 4715 Feb 2nd 7:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 398 Feb 1st 6:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu
4 352 Jan 21st 11:47 pm
Niri
Dplot question
Started By : Mark137
3 347 Jan 21st 11:37 pm
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi
0 354 Jan 13th 6:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 311 Jan 13th 5:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob
0 383 Dec 16th 8:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 596 Nov 23rd 10:35 am
Alankar86
Feature request: improve MO output
Started By : WillEverett
1 474 Oct 20th 6:30 am
Sean

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