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How to insert MPWB95 data into sapt?
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0
|
677
|
January 11, 2018
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How to obtain the Hartree Fock Coulomb and Exchange Matrix
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3
|
1442
|
January 16, 2018
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SCAN functionals
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1
|
1049
|
January 15, 2018
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Charge-Transfer in Trimer, Tetramer and Pentamer
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1
|
1142
|
January 14, 2018
|
|
Installing problem
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7
|
2494
|
January 13, 2018
|
|
Problem with multimolecular complexes
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3
|
1087
|
November 27, 2017
|
|
Implementing LC-BLYP
|
|
6
|
1428
|
January 6, 2018
|
|
Creating a realspace grid where atoms can be placed arbitrarily
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|
1
|
762
|
January 2, 2018
|
|
Arbitrary External potentials
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|
4
|
1964
|
January 2, 2018
|
|
DMRG CASPT2 Problem with active space
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|
1
|
704
|
December 14, 2017
|
|
Getting CC amplitudes, Psi4 as module
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|
5
|
1464
|
December 8, 2017
|
|
"optking dynamic_level" causes Syntax error when used with PCM
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|
2
|
925
|
December 7, 2017
|
|
LIBDPD: Out-of-core
|
|
1
|
805
|
December 7, 2017
|
|
Appropriate values for DFT_RADIAL_POINS and DFT_SPHERICAL_POINTS
|
|
2
|
790
|
December 6, 2017
|
|
Get water orbitals
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|
5
|
2007
|
November 29, 2017
|
|
Turn off symmetry completely
|
|
2
|
1359
|
November 26, 2017
|
|
Restricted open-shell DFT
|
|
2
|
1345
|
November 24, 2017
|
|
Unable to compute torsion value
|
|
1
|
1914
|
November 22, 2017
|
|
SAPT calculation for Pb compounds
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|
2
|
904
|
November 21, 2017
|
|
Problem with RAS-CI calculation
|
|
0
|
777
|
November 19, 2017
|
|
Dft functional: set custom parameters
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|
3
|
1175
|
November 19, 2017
|
|
LibXC density functionals
|
|
22
|
2820
|
November 18, 2017
|
|
LIBDPD error during CCSD
|
|
6
|
1007
|
November 15, 2017
|
|
Selecting configurations in CI
|
|
1
|
601
|
November 14, 2017
|
|
Small deviations in One- and Two-Electron Energy
|
|
0
|
655
|
November 14, 2017
|
|
Combining counterpoise with CBS
|
|
0
|
646
|
November 14, 2017
|
|
IRC Step Back-Transformation Not Converging
|
|
10
|
1736
|
November 9, 2017
|
|
Memory Check for Cholesky Decomposition in CDJK.cc
|
|
1
|
934
|
November 9, 2017
|
|
Use internal coordinates for optimization
|
|
2
|
1184
|
November 8, 2017
|
|
Runtime error during CCSD(T) geo optimization
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|
2
|
969
|
November 1, 2017
|