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About the feature-request category
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0
|
1222
|
July 16, 2015
|
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Scf level shift?
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|
6
|
933
|
July 3, 2021
|
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Nuclear potential integrals broken out by nucleus
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9
|
469
|
June 2, 2021
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PCM analytic gradients
|
|
2
|
131
|
May 18, 2021
|
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Geometry and frequency in fchk file
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0
|
92
|
May 9, 2021
|
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R2SCAN-3c for biomolecules
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|
4
|
238
|
April 22, 2021
|
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Routine calculating the interaction energy of electron density with point charge
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0
|
114
|
April 9, 2021
|
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Diagonal Born-Oppenheimer correction
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|
1
|
142
|
April 8, 2021
|
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Density fitted range-separated exchange
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7
|
155
|
June 3, 2021
|
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Atomic Forces from Electron Density
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16
|
588
|
March 29, 2021
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Automatic selection of active orbitals
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3
|
318
|
February 11, 2021
|
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MBIS radial moments
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3
|
251
|
November 30, 2020
|
|
Reading from .fchk files
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|
5
|
660
|
July 22, 2020
|
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Explicitly correlated methods
|
|
5
|
2079
|
May 14, 2020
|
|
Geometry Optimisation with arbitrary wavefunction
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|
4
|
361
|
February 21, 2020
|
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Restarting a SCF with another reference SCF wavefunction
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|
8
|
780
|
April 5, 2020
|
|
Getting binary file with MO and basis informations from psi4
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|
7
|
726
|
January 11, 2020
|
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Libvdwxc for vdW-DF-cx
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0
|
365
|
June 23, 2019
|
|
Finite Temperature DFT
|
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2
|
481
|
May 15, 2019
|
|
State-Averaged CASSCF with Symmetry
|
|
3
|
1327
|
May 2, 2019
|
|
External potential in FISAPT module
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|
1
|
368
|
April 26, 2019
|
|
Density grandient and its laplacian
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|
7
|
458
|
March 27, 2019
|
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FNO-CCSD(T) for UHF reference
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0
|
416
|
March 19, 2019
|
|
XYG3 or XYGJ-OS?
|
|
5
|
810
|
December 1, 2018
|
|
Info about analytic gradients for wb97m-v or b97m-v functionals for use with OPTIMIZE keyword
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|
7
|
825
|
October 8, 2018
|
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PCMSolver Parallelisation
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|
8
|
1993
|
October 5, 2018
|
|
New functional: wB97M(2) double hybrid functional from Head-Gordon et al
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|
4
|
1119
|
August 22, 2018
|
|
Dryrun with estimation of memory need for calculation
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|
3
|
736
|
August 18, 2018
|
|
HOMO LUMO extracting energies does not work
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|
2
|
680
|
August 17, 2018
|
|
Three-body SAPT analysis
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|
0
|
630
|
August 1, 2018
|
