NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Units of DPLOT Cube Output
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Edoapra
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SO-DFT Property Calculation
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Raman plot point number
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M06-2x and DISP v.4
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Temperature Accelerated Molecular Dynamics
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Relativistic spin-spin couplings
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cvr_scaling and torsional angle
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Excited States State Dipole Moment with TD-DFT
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alpha, beta and omega in LC-wPBEh functional
0 710 Oct 18th 12:25 pm
Sthomas
Feature request: write entropy to RTDB
2 1025 Aug 9th 7:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
2 851 Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
0 1016 May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
0 957 May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
0 910 Mar 7th 7:01 pm
Dudektria
Problem with optimization
3 2642 Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
2 1607 Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
13 3293 Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
23 11421 Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
3 1567 Feb 1st 7:02 am
Sean
Question about calculate transition electric field
4 1218 Jan 22nd 12:47 am
Niri
Dplot question
3 1247 Jan 22nd 12:37 am
Niri
Periodic boundary condition
0 1106 Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
4 1158 Jan 13th 6:43 pm
Toshiharu Higuchi

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