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
Bug in Raman code
Started By : Sean
0 1845 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1912 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5378 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Feature request: write entropy to RTDB
Started By : Drhaney
2 55 Aug 9th 7:43 pm
Drhaney
Raman plot point number
Started By : Faklerus
4 57 Aug 1st 4:16 am
Faklerus
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 73 Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 153 May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman
0 152 May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria
0 182 Mar 7th 7:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 548 Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 593 Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 451 Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 4123 Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 298 Feb 1st 7:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu
4 278 Jan 22nd 12:47 am
Niri
Dplot question
Started By : Mark137
3 254 Jan 22nd 12:37 am
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi
0 263 Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 245 Jan 13th 6:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob
0 314 Dec 16th 9:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 476 Nov 23rd 11:35 am
Alankar86
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
6 1827 Nov 18th 1:55 pm
Sean
Feature request: improve MO output
Started By : WillEverett
1 379 Oct 20th 7:30 am
Sean
MCSCF output
Started By : Himadride
0 287 Oct 16th 7:35 am
Himadride
NMR calculation for solids(crystals)
Started By : NWfmohri
0 359 Oct 8th 8:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
Started By : Himadride
0 348 Aug 23rd 7:35 am
Himadride
short range + long range wPBE
Started By : Zilong
2 428 Jul 18th 10:54 am
Zilong
RI-MP2 gradients
Started By : Mbanck
1 454 Jun 14th 10:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 701 May 29th 2:35 pm
Mbanck

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