|
Reading from .fchk files
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|
5
|
1515
|
July 22, 2020
|
|
Explicitly correlated methods
|
|
5
|
2616
|
May 14, 2020
|
|
Geometry Optimisation with arbitrary wavefunction
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|
4
|
1013
|
February 21, 2020
|
|
Restarting a SCF with another reference SCF wavefunction
|
|
8
|
2591
|
April 5, 2020
|
|
Getting binary file with MO and basis informations from psi4
|
|
7
|
1525
|
January 11, 2020
|
|
Libvdwxc for vdW-DF-cx
|
|
0
|
775
|
June 23, 2019
|
|
Finite Temperature DFT
|
|
2
|
992
|
May 15, 2019
|
|
State-Averaged CASSCF with Symmetry
|
|
3
|
1850
|
May 2, 2019
|
|
External potential in FISAPT module
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|
1
|
896
|
April 26, 2019
|
|
Density grandient and its laplacian
|
|
7
|
946
|
March 27, 2019
|
|
FNO-CCSD(T) for UHF reference
|
|
0
|
752
|
March 19, 2019
|
|
XYG3 or XYGJ-OS?
|
|
5
|
1467
|
December 1, 2018
|
|
Info about analytic gradients for wb97m-v or b97m-v functionals for use with OPTIMIZE keyword
|
|
7
|
1432
|
October 8, 2018
|
|
New functional: wB97M(2) double hybrid functional from Head-Gordon et al
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|
4
|
1973
|
August 22, 2018
|
|
Dryrun with estimation of memory need for calculation
|
|
3
|
1428
|
August 18, 2018
|
|
HOMO LUMO extracting energies does not work
|
|
3
|
1404
|
August 17, 2018
|
|
Three-body SAPT analysis
|
|
0
|
979
|
August 1, 2018
|
|
Feature Requests for Psi4
|
|
28
|
6571
|
January 19, 2018
|
|
Geometry optimization with PCM
|
|
1
|
1970
|
April 2, 2017
|
|
Optimization with additional harmonic constraints
|
|
6
|
2712
|
February 25, 2017
|
|
Implement OD(T) in PSI4
|
|
1
|
1642
|
February 8, 2017
|
|
B3LYP defect compatibility with GAMESS and Gaussian
|
|
11
|
6237
|
April 13, 2016
|
|
Is ROHF-BCCD(T) possible?
|
|
20
|
5333
|
March 1, 2016
|
|
LRC-DFT gradients time plan?
|
|
3
|
2004
|
February 19, 2016
|
|
Allow upload or text files
|
|
3
|
1944
|
October 13, 2015
|