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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Thread Title Replies Views Last Action
cvr_scaling and torsional angle
0 701 Oct 27th 7:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
7 3363 Oct 26th 6:36 am
P.partovi
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 11422 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
cgmin and occup
0 1117 Dec 16th 9:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
1 1635 Nov 23rd 11:35 am
Alankar86
Feature request: improve MO output
1 1687 Oct 20th 7:30 am
Sean
MCSCF output
0 986 Oct 16th 7:35 am
Himadride
NMR calculation for solids(crystals)
0 1241 Oct 8th 8:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
0 1123 Aug 23rd 7:35 am
Himadride
RI-MP2 gradients
1 1633 Jun 14th 10:27 am
Edoapra
CCSD gradients
7 2047 May 29th 2:35 pm
Mbanck
Post Hartree-Fock HOMO-LUMO gap
3 3940 Apr 23rd 8:41 am
Leena

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