|
About the SAPT category
|
|
0
|
276
|
March 30, 2019
|
|
SAPT_DFT segmentation error
|
|
1
|
2
|
November 27, 2020
|
|
PSI SAP0 Calculation -- ignore delta-HF calculations
|
|
1
|
34
|
November 19, 2020
|
|
Basis set SAPT0
|
|
3
|
40
|
November 17, 2020
|
|
PSI4 Error in memory
|
|
9
|
147
|
October 13, 2020
|
|
Problem with SAPT calculations for platinum complexes
|
|
11
|
166
|
October 7, 2020
|
|
The calculation of SAPT2+ fail, Fatal Error: PSIO Error
|
|
8
|
250
|
October 7, 2020
|
|
SAPT2+(3)dMP2 unspecified charge
|
|
2
|
85
|
October 3, 2020
|
|
Error in Rigid SAPT(0) Scan using Z-Matrix
|
|
9
|
123
|
November 6, 2020
|
|
SAPT(0) Calculation for transition metal interaction
|
|
3
|
172
|
August 13, 2020
|
|
Comparison of charge transfer energy according to SAPT0 with NBO
|
|
3
|
119
|
September 20, 2020
|
|
Calculating the first order electrostatic energy in the monomer basis using Psi4Numpy
|
|
4
|
139
|
July 14, 2020
|
|
Is there any wrong with the calculation about SAPT?Thank you for your help!
|
|
2
|
140
|
July 11, 2020
|
|
Question about SAPT's energy contributions
|
|
3
|
158
|
July 1, 2020
|
|
SAPT0 calculation with ZORA for platinum metal complexes
|
|
4
|
160
|
August 27, 2020
|
|
Error in SAPT calculation
|
|
13
|
179
|
June 17, 2020
|
|
SCF doesn't convergence
|
|
6
|
185
|
August 10, 2020
|
|
Wrong with energy decomposition
|
|
7
|
184
|
August 9, 2020
|
|
Publication of SAPT module
|
|
3
|
153
|
May 22, 2020
|
|
F-SAPT fatal error: DFHelper:put_tensor: write error
|
|
1
|
158
|
May 21, 2020
|
|
FSAPT Error: A, B, and C are bonded?! 3c-2e bonds are not cool
|
|
2
|
140
|
May 2, 2020
|
|
Error for sapt dmp2 calculation
|
|
7
|
265
|
April 22, 2020
|
|
**Fatal Error: SCF::DF: Disk based algorithm requires
|
|
3
|
673
|
April 7, 2020
|
|
When I used psi4 for sapt calculation, the calculation was interrupted?
|
|
9
|
223
|
April 6, 2020
|
|
SAPT0 with bsse_type=['cp'] is not working
|
|
7
|
219
|
March 30, 2020
|
|
How does Psi4 accelerate the convergence of the CPHF equations in the computation of E20indr?
|
|
4
|
200
|
April 5, 2020
|
|
sSAPT0 issues: out of disk
|
|
5
|
511
|
January 21, 2020
|
|
SAPT (DFT) m062x
|
|
3
|
463
|
November 20, 2019
|
|
SAPT PSIO Error - Scratch to Blame?
|
|
2
|
359
|
January 13, 2020
|
|
What do the cube-files in I-SAPT visualize?
|
|
8
|
375
|
November 6, 2019
|
