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About the feature-request category
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0
|
1172
|
July 16, 2015
|
|
Nuclear potential integrals broken out by nucleus
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9
|
391
|
June 2, 2021
|
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PCM analytic gradients
|
|
2
|
52
|
May 18, 2021
|
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Geometry and frequency in fchk file
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|
0
|
56
|
May 9, 2021
|
|
R2SCAN-3c for biomolecules
|
|
4
|
143
|
April 22, 2021
|
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Routine calculating the interaction energy of electron density with point charge
|
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0
|
64
|
April 9, 2021
|
|
Diagonal Born-Oppenheimer correction
|
|
1
|
78
|
April 8, 2021
|
|
Density fitted range-separated exchange
|
|
7
|
73
|
June 3, 2021
|
|
Atomic Forces from Electron Density
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16
|
469
|
March 29, 2021
|
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Automatic selection of active orbitals
|
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3
|
230
|
February 11, 2021
|
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MBIS radial moments
|
|
3
|
179
|
November 30, 2020
|
|
Reading from .fchk files
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|
5
|
519
|
July 22, 2020
|
|
Explicitly correlated methods
|
|
5
|
2034
|
May 14, 2020
|
|
Geometry Optimisation with arbitrary wavefunction
|
|
4
|
305
|
February 21, 2020
|
|
Restarting a SCF with another reference SCF wavefunction
|
|
8
|
572
|
April 5, 2020
|
|
Getting binary file with MO and basis informations from psi4
|
|
7
|
652
|
January 11, 2020
|
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Libvdwxc for vdW-DF-cx
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0
|
331
|
June 23, 2019
|
|
Finite Temperature DFT
|
|
2
|
407
|
May 15, 2019
|
|
State-Averaged CASSCF with Symmetry
|
|
3
|
1285
|
May 2, 2019
|
|
External potential in FISAPT module
|
|
1
|
330
|
April 26, 2019
|
|
Density grandient and its laplacian
|
|
7
|
409
|
March 27, 2019
|
|
FNO-CCSD(T) for UHF reference
|
|
0
|
383
|
March 19, 2019
|
|
XYG3 or XYGJ-OS?
|
|
5
|
714
|
December 1, 2018
|
|
Info about analytic gradients for wb97m-v or b97m-v functionals for use with OPTIMIZE keyword
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|
7
|
774
|
October 8, 2018
|
|
PCMSolver Parallelisation
|
|
8
|
1759
|
October 5, 2018
|
|
New functional: wB97M(2) double hybrid functional from Head-Gordon et al
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|
4
|
1016
|
August 22, 2018
|
|
Dryrun with estimation of memory need for calculation
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|
3
|
630
|
August 18, 2018
|
|
HOMO LUMO extracting energies does not work
|
|
2
|
617
|
August 17, 2018
|
|
Three-body SAPT analysis
|
|
0
|
580
|
August 1, 2018
|
|
Scf level shift?
|
|
5
|
828
|
June 19, 2018
|
