NWChem functionality

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Announcement's	Replies	Views	Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups Started By : Edoapra	0	1662	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload Started By : Edoapra	0	13601	Dec 14th 2:51 pm Edoapra

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Thread Title	Replies	Views	Last Action
Molekel and Nwchem Ouput Started By : Reoverstreet	5	3582	Feb 7th 10:53 am Edoapra
Raman plot point number Started By : Faklerus	6	1088	Feb 1st 10:41 am Edoapra
M06-2x and DISP v.4 Started By : Lmihael	3	1084	Dec 4th 1:40 pm Edoapra
Temperature Accelerated Molecular Dynamics Started By : Silvio	0	673	Nov 10th 10:32 pm Silvio
Relativistic spin-spin couplings Started By : Hmsenn	1	879	Nov 2nd 1:53 pm Niri
cvr_scaling and torsional angle Started By : Sandile5	0	685	Oct 27th 7:30 pm Sandile5
Excited States State Dipole Moment with TD-DFT Started By : DouDou	7	3348	Oct 26th 6:36 am P.partovi
alpha, beta and omega in LC-wPBEh functional Started By : Sthomas	0	694	Oct 18th 12:25 pm Sthomas
Feature request: write entropy to RTDB Started By : Drhaney	2	1011	Aug 9th 7:43 pm Drhaney
VSCF - cubic and quartic anharmonicities Started By : Nicole	2	835	Jul 24th 5:39 am Nicole
uniform background charge in plane-wave calculations? Started By : Kwaldner	0	1001	May 23rd 10:52 am Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ? Started By : Rangsiman	0	941	May 2nd 8:08 am Rangsiman
NBOFILE with CCSD(T) Started By : Dudektria	0	896	Mar 7th 7:01 pm Dudektria
Problem with optimization Started By : Dudektria	3	2622	Mar 3rd 5:55 am Dudektria
problem with initial_path in neb calculation Started By : Heully	2	1592	Feb 13th 5:31 am Dudektria
Problem in modifying the subroutine Started By : Toshiharu Higuchi	13	3273	Feb 11th 10:29 pm Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2 Started By : Tsenf	23	11325	Feb 2nd 8:59 am Xiongyan21
Processing tools for Gaussian AIMD Started By : Haji309	3	1549	Feb 1st 7:02 am Sean
Question about calculate transition electric field Started By : Ylniu	4	1203	Jan 22nd 12:47 am Niri
Dplot question Started By : Mark137	3	1232	Jan 22nd 12:37 am Niri
Periodic boundary condition Started By : Toshiharu Higuchi	0	1091	Jan 13th 7:56 pm Toshiharu Higuchi
External electric field in RT-TDDFT Started By : Toshiharu Higuchi	4	1141	Jan 13th 6:43 pm Toshiharu Higuchi
cgmin and occup Started By : Adu Zob	0	1101	Dec 16th 9:04 pm Adu Zob
cpsi_data_alloc: out of heap memory 0 Started By : Alankar86	1	1620	Nov 23rd 11:35 am Alankar86
Feature request: improve MO output Started By : WillEverett	1	1671	Oct 20th 7:30 am Sean

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