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Getting binary file with MO and basis informations from psi4
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7
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1426
|
January 11, 2020
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Libvdwxc for vdW-DF-cx
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0
|
723
|
June 23, 2019
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Finite Temperature DFT
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2
|
934
|
May 15, 2019
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State-Averaged CASSCF with Symmetry
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3
|
1768
|
May 2, 2019
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External potential in FISAPT module
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1
|
819
|
April 26, 2019
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|
Density grandient and its laplacian
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7
|
876
|
March 27, 2019
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|
FNO-CCSD(T) for UHF reference
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0
|
716
|
March 19, 2019
|
|
XYG3 or XYGJ-OS?
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5
|
1349
|
December 1, 2018
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|
Info about analytic gradients for wb97m-v or b97m-v functionals for use with OPTIMIZE keyword
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|
7
|
1348
|
October 8, 2018
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|
New functional: wB97M(2) double hybrid functional from Head-Gordon et al
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4
|
1815
|
August 22, 2018
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Dryrun with estimation of memory need for calculation
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3
|
1348
|
August 18, 2018
|
|
HOMO LUMO extracting energies does not work
|
|
3
|
1263
|
August 17, 2018
|
|
Three-body SAPT analysis
|
|
0
|
911
|
August 1, 2018
|
|
Feature Requests for Psi4
|
|
28
|
6443
|
January 19, 2018
|
|
Geometry optimization with PCM
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|
1
|
1815
|
April 2, 2017
|
|
Optimization with additional harmonic constraints
|
|
6
|
2620
|
February 25, 2017
|
|
Implement OD(T) in PSI4
|
|
1
|
1608
|
February 8, 2017
|
|
B3LYP defect compatibility with GAMESS and Gaussian
|
|
11
|
6042
|
April 13, 2016
|
|
Is ROHF-BCCD(T) possible?
|
|
20
|
5223
|
March 1, 2016
|
|
LRC-DFT gradients time plan?
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|
3
|
1969
|
February 19, 2016
|
|
Allow upload or text files
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|
3
|
1905
|
October 13, 2015
|