NWChem functionality

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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 1143 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 3237 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 593 Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 757 May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman
0 697 May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria
0 643 Mar 7th 7:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 2065 Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 1234 Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1498 Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 9102 Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 1112 Feb 1st 7:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu
4 920 Jan 22nd 12:47 am
Niri
Dplot question
Started By : Mark137
3 1001 Jan 22nd 12:37 am
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi
0 874 Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 832 Jan 13th 6:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob
0 817 Dec 16th 9:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 1289 Nov 23rd 11:35 am
Alankar86
Feature request: improve MO output
Started By : WillEverett
1 1176 Oct 20th 7:30 am
Sean
MCSCF output
Started By : Himadride
0 707 Oct 16th 7:35 am
Himadride
NMR calculation for solids(crystals)
Started By : NWfmohri
0 927 Oct 8th 8:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
Started By : Himadride
0 899 Aug 23rd 7:35 am
Himadride
short range + long range wPBE
Started By : Zilong
2 976 Jul 18th 10:54 am
Zilong
RI-MP2 gradients
Started By : Mbanck
1 1261 Jun 14th 10:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 1596 May 29th 2:35 pm
Mbanck
Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 3233 Apr 23rd 8:41 am
Leena
Excited States energy
Started By : Leena
0 952 Apr 19th 7:38 pm
Leena
Multiple charges question
Started By : Leena
0 769 Apr 19th 5:56 pm
Leena

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