|
About the SAPT category
|
|
0
|
954
|
March 30, 2019
|
|
SAPT with external point charges
|
|
0
|
12
|
June 8, 2025
|
|
FSAPT requires a lot more memory than estimate
|
|
0
|
41
|
April 2, 2025
|
|
Segmentation fault in fisapt when using DFDirJ+CosX
|
|
0
|
20
|
March 19, 2025
|
|
Def2-universal-jkfit and def2-tzvpp-ri bases?
|
|
0
|
45
|
March 1, 2025
|
|
Investigating a chalcogen interaction with i-sapt
|
|
0
|
41
|
February 15, 2025
|
|
Error when using psi4/resp: Fatal Error: RHF: RHF reference is only for singlets
|
|
1
|
48
|
February 13, 2025
|
|
Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
|
|
5
|
862
|
December 28, 2024
|
|
Is it required to run fsapt.py after FISAPT
|
|
0
|
35
|
October 8, 2024
|
|
SAPT for open shell fragments
|
|
6
|
114
|
August 23, 2024
|
|
SAPT electrostatics concerns
|
|
1
|
221
|
April 29, 2024
|
|
About the validity of SAPT0 with a "discontinuous" monomer
|
|
0
|
228
|
February 22, 2024
|
|
Excited sapt calculation
|
|
0
|
230
|
January 30, 2024
|
|
SAPT for Macroheterocycle - Phenyl interactions connected via -Al-O- linker
|
|
0
|
207
|
January 29, 2024
|
|
SAPT on windows platform
|
|
0
|
292
|
December 5, 2023
|
|
FSAPT calculations for cucurbiy[7]uryl complex with L-DOPA
|
|
3
|
306
|
November 9, 2023
|
|
Force acting on each atom
|
|
1
|
250
|
October 17, 2023
|
|
Loading density matrix in SAPT calculation
|
|
3
|
301
|
October 14, 2023
|
|
Some Questions in Exploring Novel Metal-Bioorganic Interactions using SAPT Analysis in Psi4
|
|
0
|
308
|
September 26, 2023
|
|
Error using SAPT0-D3 and SAPT0-D3MBJ
|
|
3
|
385
|
October 28, 2023
|
|
Ghost atoms in SAPT
|
|
5
|
1513
|
August 22, 2023
|
|
Input for SAPT0
|
|
1
|
446
|
August 14, 2023
|
|
Installing PSI4 in native Windows
|
|
14
|
657
|
August 11, 2023
|
|
How to continue a SAPT0 calculation?
|
|
1
|
300
|
June 26, 2023
|
|
Python Syntax Error in F-SAPT Process
|
|
5
|
398
|
June 21, 2023
|
|
SAPT0 calculation crashes pointer error
|
|
2
|
331
|
June 21, 2023
|
|
Private youtube link in manual
|
|
2
|
325
|
May 19, 2023
|
|
Annoying problem with SAPT
|
|
3
|
579
|
January 10, 2023
|
|
Different definitions of GRAC shift in the manual and other sources
|
|
0
|
454
|
November 4, 2022
|
|
Too large scratch file
|
|
6
|
541
|
September 28, 2022
|