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Replies |
Views |
Last Action |
CCSD Divergence for Cation in presence of point charges
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1 |
1606 |
Dec 13th 12:11 pm Reya |
Convergence problem with tiny molecule
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5 |
2411 |
Dec 12th 1:29 am Xiongyan21 |
Large couplings for ET calcs
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9 |
4539 |
Dec 6th 8:46 am YALDA88 |
Apparent bug in MP3 portion of MP4 calculation1 2
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17 |
7570 |
Dec 5th 8:28 pm Xiongyan21 |
Error related to specified geometry - Calculation failed to converge
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2 |
2358 |
Dec 4th 12:31 pm It97331 |
undefined symbol: dsyev_
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1 |
1306 |
Dec 4th 8:11 am Kimnov |
many TCE methods broken with 2eorb
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4 |
2009 |
Dec 3rd 6:44 am Jhammond |
hashv2: key not found with TCE and MP4
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1 |
1770 |
Nov 28th 11:43 pm Jhammond |
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
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30 |
11135 |
Nov 22nd 8:18 am Mohammad hasan |
vscf cycle crashing: could not allocate l_XTRIPV
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3 |
1728 |
Nov 19th 10:32 am Sean |
VSXC DFT-functional didn't work
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1 |
1713 |
Nov 16th 8:04 am Edoapra |
Denominator is very low in MRCC
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1 |
1491 |
Nov 13th 2:58 am Xiongyan21 |
warning: error on integrated density
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3 |
3086 |
Nov 11th 10:02 am Edoapra |
Running NWChem on 2 nodes takes more time than a single node
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5 |
2669 |
Nov 10th 8:58 am Extremis |
nwchem memory usage
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1 |
2933 |
Nov 5th 6:08 pm Edoapra |
Occupations of the irreducible representations
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0 |
1202 |
Nov 5th 1:02 am Hde |
ccCa fails on Na, Mg
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0 |
1531 |
Oct 30th 10:43 am Drhaney |
"freeze atomic" plus no valence electrons crashes CCSD
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0 |
1283 |
Oct 29th 7:00 pm Mernst |
RT-TDDFT memory usage
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1 |
1212 |
Oct 29th 6:58 am Extremis |
NEB calculations of Organic Molecules
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0 |
794 |
Oct 27th 4:22 am Ab24g12 |
TD-DFT - units of transition moment
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1 |
1236 |
Oct 26th 2:49 pm Niri |
Tddft_mxvec20.patch cannot be applied
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2 |
1334 |
Oct 23rd 7:12 pm Xiongyan21 |
LU failed in BW-MRCC for 4 roots and 4 references
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2 |
1293 |
Oct 23rd 6:54 am Xiongyan21 |
Problems with running MD tests
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4 |
2101 |
Oct 22nd 5:47 am Anastasia.phys |
Reducing disk io in PSPW module
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0 |
802 |
Oct 21st 12:25 pm Kwbent |
Better memory allocations
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0 |
1026 |
Oct 21st 10:54 am WillEverett |