NWChem functionality
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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Molekel and Nwchem Ouput
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Raman plot point number
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M06-2x and DISP v.4
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Temperature Accelerated Molecular Dynamics
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Relativistic spin-spin couplings
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cvr_scaling and torsional angle
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Oct 27th 7:30 pm
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Excited States State Dipole Moment with TD-DFT
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Oct 26th 6:36 am
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alpha, beta and omega in LC-wPBEh functional
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Oct 18th 12:25 pm
Sthomas
Feature request: write entropy to RTDB
2
959
Aug 9th 7:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
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792
Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
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956
May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
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896
May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
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852
Mar 7th 7:01 pm
Dudektria
Problem with optimization
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Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
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1507
Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
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2824
Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)
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2
23
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Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
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Feb 1st 7:02 am
Sean
Question about calculate transition electric field
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1134
Jan 22nd 12:47 am
Niri
Dplot question
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1185
Jan 22nd 12:37 am
Niri
Periodic boundary condition
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Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
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1069
Jan 13th 6:43 pm
Toshiharu Higuchi
cgmin and occup
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1039
Dec 16th 9:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
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1563
Nov 23rd 11:35 am
Alankar86
Feature request: improve MO output
1
1574
Oct 20th 7:30 am
Sean
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