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
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 989 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
NBOFILE with CCSD(T)
Started By : Dudektria
0 392 Mar 7th 7:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 1412 Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 885 Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1062 Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 6536 Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 710 Feb 1st 7:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu
4 593 Jan 22nd 12:47 am
Niri
Dplot question
Started By : Mark137
3 714 Jan 22nd 12:37 am
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi
0 597 Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 528 Jan 13th 6:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob
0 569 Dec 16th 9:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 938 Nov 23rd 11:35 am
Alankar86
Feature request: improve MO output
Started By : WillEverett
1 817 Oct 20th 7:30 am
Sean
MCSCF output
Started By : Himadride
0 480 Oct 16th 7:35 am
Himadride
NMR calculation for solids(crystals)
Started By : NWfmohri
0 673 Oct 8th 8:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
Started By : Himadride
0 626 Aug 23rd 7:35 am
Himadride
short range + long range wPBE
Started By : Zilong
2 699 Jul 18th 10:54 am
Zilong
RI-MP2 gradients
Started By : Mbanck
1 862 Jun 14th 10:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 1134 May 29th 2:35 pm
Mbanck
Methodology for calculating J-couplings
Started By : Raul l
1 1167 May 3rd 7:30 am
Niri
Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 2607 Apr 23rd 8:41 am
Leena
Excited States energy
Started By : Leena
0 721 Apr 19th 7:38 pm
Leena
Multiple charges question
Started By : Leena
0 526 Apr 19th 5:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
Started By : Huangj3
0 741 Mar 28th 4:43 pm
Huangj3
g-Shift Tensor (in ppm)
Started By : Huangj3
0 727 Mar 28th 2:25 pm
Huangj3
Multipole derivatives in nwchem
Started By : Dnguyen
0 775 Mar 8th 10:51 am
Dnguyen

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