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 4699 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6789 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Feature request: write entropy to RTDB
Started By : Drhaney
2 805 Aug 9th 6:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 693 Jul 24th 4:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 854 May 23rd 9:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman
0 786 May 2nd 7:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria
0 748 Mar 7th 6:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 2260 Mar 3rd 4:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 1370 Feb 13th 4:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1644 Feb 11th 9:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 10005 Feb 2nd 7:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 1273 Feb 1st 6:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu
4 1019 Jan 21st 11:47 pm
Niri
Dplot question
Started By : Mark137
3 1083 Jan 21st 11:37 pm
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi
0 961 Jan 13th 6:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 932 Jan 13th 5:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob
0 916 Dec 16th 8:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 1397 Nov 23rd 10:35 am
Alankar86
Feature request: improve MO output
Started By : WillEverett
1 1345 Oct 20th 6:30 am
Sean
MCSCF output
Started By : Himadride
0 798 Oct 16th 6:35 am
Himadride
NMR calculation for solids(crystals)
Started By : NWfmohri
0 1033 Oct 8th 7:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
Started By : Himadride
0 976 Aug 23rd 6:35 am
Himadride
short range + long range wPBE
Started By : Zilong
2 1058 Jul 18th 9:54 am
Zilong
RI-MP2 gradients
Started By : Mbanck
1 1396 Jun 14th 9:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 1751 May 29th 1:35 pm
Mbanck
Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 3526 Apr 23rd 7:41 am
Leena
Excited States energy
Started By : Leena
0 1036 Apr 19th 6:38 pm
Leena

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