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
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 9836 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 12172 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
SO-DFT Property Calculation
Started By : Sparks
2 772 Feb 19th 3:29 am
Sparks
Molekel and Nwchem Ouput
Started By : Reoverstreet
5 3476 Feb 7th 10:53 am
Edoapra
Raman plot point number
Started By : Faklerus
6 1018 Feb 1st 10:41 am
Edoapra
M06-2x and DISP v.4
Started By : Lmihael
3 1017 Dec 4th 1:40 pm
Edoapra
Temperature Accelerated Molecular Dynamics
Started By : Silvio
0 617 Nov 10th 10:32 pm
Silvio
Relativistic spin-spin couplings
Started By : Hmsenn
1 806 Nov 2nd 1:53 pm
Niri
cvr_scaling and torsional angle
Started By : Sandile5
0 618 Oct 27th 7:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 3248 Oct 26th 6:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
Started By : Sthomas
0 632 Oct 18th 12:25 pm
Sthomas
Feature request: write entropy to RTDB
Started By : Drhaney
2 952 Aug 9th 7:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 782 Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 951 May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman
0 889 May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria
0 847 Mar 7th 7:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 2502 Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 1498 Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 2750 Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 10917 Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 1444 Feb 1st 7:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu
4 1127 Jan 22nd 12:47 am
Niri
Dplot question
Started By : Mark137
3 1174 Jan 22nd 12:37 am
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi
0 1041 Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 1054 Jan 13th 6:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob
0 1032 Dec 16th 9:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 1553 Nov 23rd 11:35 am
Alankar86

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