General Topics


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Energy Minimization
 1 1356 Jun 30th 3:41 pm
Sean
z-matrix definition in the segment file for md
 0 1157 Jun 22nd 11:44 pm
Saeed1
difference between dft energy and dft optimize
 1 1379 Jun 16th 8:43 am
Sean
scf energy error
 2 1383 Jun 11th 5:30 pm
Aniruddha
Overlap and Hamiltonian Matrix
 2 1218 Jun 10th 4:35 am
Ph1130835
Density matrix and properties of specific excited state in TDDFT.
 3 1732 Jun 6th 10:48 am
Sean
Forum error: "The specified URL cannot be found "
 2 5097 Jun 4th 11:56 pm
Liviu
Crashes: linearly dependent basis set
 2 1614 Jun 2nd 10:10 am
Btam125
Molecules breaking during geometry scan
 0 962 May 28th 10:50 am
Mkelley
The program automatically added hydrogens when using symmetry
 5 2061 May 26th 12:51 pm
Edoapra
bug after r26901: rotational entropy missing from output
 1 1471 May 26th 10:11 am
Edoapra
electrostatic potential in the array of points
 1 1461 May 21st 8:13 am
P99
Partial charges on the atom
 9 2152 May 18th 10:52 am
Sean
String error always at the nbead 13: 'movecs_converged: error reading file'
 8 2017 May 12th 1:05 pm
Pdpatel
Non Relativistic LANL2DZ
 0 1501 May 11th 4:45 am
Hde
Becke charges
 1 1356 May 7th 11:17 am
Pdpatel
2D surface (slab) geometry calculation example
 0 1380 May 3rd 6:33 pm
Tholme
Nwpw band dplot
 0 1001 Apr 27th 4:52 am
Btam125
SODFT ZORA
 2 2498 Apr 22nd 12:09 pm
Erikm
Dplot DGEMM parameter error
 2 1347 Apr 15th 3:06 am
Btam125
ARMCI DASSERT fail
 4 1860 Apr 15th 3:01 am
Btam125
RT-TDDFT restart
 2 1494 Apr 13th 4:02 pm
Extremis
.cube Files (Output for Dplot)
 10 3733 Apr 3rd 9:21 am
Sean
ccCA Energies
 0 1272 Apr 1st 3:05 pm
Skirkby
Slow frequency calculation
 2 2957 Apr 1st 11:32 am
Mernst

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