|
Sapt0 for a open-shell system (uhf) occur error
|
|
1
|
666
|
September 27, 2022
|
|
Calculating INTRAmolecular SAPT
|
|
3
|
596
|
September 2, 2022
|
|
**Fatal Error: SCF::DF: Disk based algorithm requires
|
|
6
|
2191
|
August 15, 2022
|
|
What do the cube-files in I-SAPT visualize?
|
|
10
|
1337
|
August 5, 2022
|
|
SAPT-REVSCAN is possible?
|
|
0
|
403
|
June 13, 2022
|
|
SAPT0-D3MBJ (error writing to file)?
|
|
5
|
646
|
May 10, 2022
|
|
SAPT calculation input file from Gaussian .log file
|
|
4
|
1131
|
March 16, 2022
|
|
S^2 approximation in SAPT induction
|
|
2
|
481
|
February 14, 2022
|
|
How to use 6-31+g(d,p) basis set in SAPT2 calculation of cobalt complexes in psi4?
|
|
3
|
899
|
January 13, 2022
|
|
Basis set recommendation for the SAPT(DFT) method
|
|
2
|
562
|
November 26, 2021
|
|
SCF Convergence
|
|
0
|
455
|
November 10, 2021
|
|
Psi4, output .wfx file from SAPT
|
|
2
|
577
|
October 20, 2021
|
|
GRAC shift calculation clarification for SAPT-DFT
|
|
3
|
1031
|
September 29, 2021
|
|
Memory problem in SAPT calculation
|
|
2
|
571
|
August 26, 2021
|
|
Is SAPT2+ supported via psi4.sapt()?
|
|
1
|
524
|
July 26, 2021
|
|
Fsapt.py crashes
|
|
7
|
825
|
July 7, 2021
|
|
Force between atoms by SAPT
|
|
3
|
756
|
July 1, 2021
|
|
Question about sapt
|
|
0
|
553
|
June 28, 2021
|
|
SAPT level suitable for halogenated molecules
|
|
6
|
700
|
June 25, 2021
|
|
Huge induction energy in FI-SAPT0
|
|
3
|
953
|
April 10, 2021
|
|
Quesionts about fisapt0 input
|
|
3
|
672
|
June 6, 2021
|
|
Psi4 SAPT0 calculation was interrupted without error message
|
|
5
|
658
|
April 2, 2021
|
|
SAPT0 crashed without error message
|
|
2
|
591
|
March 29, 2021
|
|
SAPT - computing time questions
|
|
5
|
1003
|
March 11, 2021
|
|
RuntimeError SAPT Calculation in a cluster
|
|
10
|
1025
|
March 4, 2021
|
|
FI-SAPT for Radicals
|
|
1
|
474
|
March 3, 2021
|
|
A question about Psi4 Input file
|
|
5
|
1191
|
February 17, 2021
|
|
How to perform A-SAPT?
|
|
2
|
738
|
February 1, 2021
|
|
Calculation of the interaction energy by the fi-sapt method
|
|
9
|
1548
|
March 14, 2021
|
|
Regarding SAPT Calculation in Psi4
|
|
2
|
1104
|
January 8, 2021
|