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Multiplicity default
|
|
2
|
302
|
January 17, 2023
|
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Convergence error caught: Could not converge geometry optimization in 500 iterations
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15
|
1308
|
January 13, 2023
|
|
Annoying problem with SAPT
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3
|
620
|
January 10, 2023
|
|
Parallelization improvement
|
|
2
|
440
|
January 10, 2023
|
|
Help with using refactored Vector class
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4
|
316
|
March 7, 2023
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Obtain Total Energy - Distance Curves for different orbitals in Hydrogen H2 for use in General Chemistry Teaching
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1
|
415
|
January 4, 2023
|
|
Output visualization
|
|
1
|
740
|
January 2, 2023
|
|
wB97X-D4BJ missing D4 gradients?
|
|
9
|
869
|
December 29, 2022
|
|
Psi4 v1.7 conda availability?
|
|
5
|
406
|
February 22, 2023
|
|
Dihedral angle in FFparam-gui
|
|
2
|
404
|
December 21, 2022
|
|
Unit of Isosurface value
|
|
2
|
256
|
December 20, 2022
|
|
Psi4 Optking installerror?
|
|
4
|
515
|
February 17, 2023
|
|
Multiplicity in Molecule Keywords
|
|
3
|
497
|
December 14, 2022
|
|
Interaction energy of O2 dimers - script doubt
|
|
4
|
528
|
December 14, 2022
|
|
How to optimize the execution of multiple energy calculations in a job submission?
|
|
3
|
360
|
December 13, 2022
|
|
Math libraries for AMD CPUs in Psi4
|
|
2
|
389
|
December 12, 2022
|
|
Running Psi4 as executable vs python module?
|
|
2
|
484
|
December 11, 2022
|
|
Psi4 1.5/psi4 1.0
|
|
0
|
293
|
November 28, 2022
|
|
Enforcing Symmetry for Dissociated Molecules
|
|
5
|
963
|
November 11, 2022
|
|
Different definitions of GRAC shift in the manual and other sources
|
|
0
|
495
|
November 4, 2022
|
|
Is my setting of parallelization correct?
|
|
2
|
444
|
November 2, 2022
|
|
Psi4 Optking logging to chosen output files
|
|
4
|
672
|
November 2, 2022
|
|
Installing Psi4 on Windows 10 - The file input.dat does not exist
|
|
5
|
746
|
November 1, 2022
|
|
Is that possible to decontract user defined basis set automatically?
|
|
2
|
360
|
November 1, 2022
|
|
Psi4 installation
|
|
14
|
2796
|
October 28, 2022
|
|
Atom indexes of density matrix
|
|
2
|
618
|
October 28, 2022
|
|
Accuracies for uncontracted vs larger-zeta auxillary basis in two-component calculations
|
|
2
|
329
|
October 26, 2022
|
|
User-defined basis in two-component calculations leads to "'NoneType' object has no attribute 'lower' "
|
|
6
|
545
|
December 25, 2022
|
|
How to print out basis set information?
|
|
3
|
617
|
December 24, 2022
|
|
SAPT0 read error
|
|
7
|
397
|
October 24, 2022
|