Hi, PSI4 communities,
When I ran the SAPT0, I met the problem of SCF doesn’t convergence, and here are my questions.
- Is PSI4 could increase the iterations or add an outer SCF if the first circle doesn’t perform well?
- Could I turn down the [E_CONVERGENCE] like 10-8, or 10-7
I attached my inp file with this email, could someone help me, please!
Any reply will be appreciated!
memory 4 GB
molecule dimer {
0 1
C 7.00480000 5.45620000 5.47264000
C 8.23840000 6.17340000 5.49440000
C 5.77420000 7.58760000 5.48752000
C 7.00000000 8.30500000 5.59024000
C 4.54700000 9.71440000 5.50928000
C 5.77800000 10.41760000 5.62336000
C 3.31760000 11.84440000 5.50480000
C 4.55500000 12.55320000 5.53504000
C 2.08840000 13.97720000 5.48784000
C 3.32220000 14.68899900 5.47472000
C 9.47160000 5.45620000 5.47056000
C 10.70060000 6.16700000 5.44944000
C 8.23820000 7.58540000 5.56384000
C 9.47660100 8.30520000 5.58672000
C 6.98760000 9.70660000 5.71648000
C 8.23920100 10.43120000 6.12784000
C 5.77620000 11.84820100 5.61376000
C 7.01800000 12.56020000 5.60768000
C 4.55080000 13.97900000 5.49088000
C 5.78040000 14.68780000 5.45936000
C 11.93020000 5.45600000 5.42848000
C 13.16000000 6.16620000 5.40960000
C 10.70240000 7.58780000 5.48352000
C 11.93120000 8.29580000 5.46624000
C 9.48880000 9.70680000 5.71312000
C 10.69880000 10.41780000 5.61984000
C 8.23840000 11.87400000 5.70832000
C 9.45880000 12.56040000 5.60704000
C 7.01060000 13.97880000 5.49056000
C 8.23840000 14.68840000 5.45696000
C 14.38820000 5.45700000 5.41200000
C 15.61660000 6.16620000 5.41072000
C 13.16040000 7.58540000 5.41904000
C 14.38840000 8.29500000 5.42208000
C 11.92939900 9.71440000 5.50592000
C 13.15860000 10.42540000 5.47936000
C 10.70060000 11.84820100 5.61200000
C 11.92180100 12.55340000 5.53472000
C 9.46600100 13.97880000 5.49040000
C 10.69620000 14.68780000 5.46048000
C 16.84640100 5.45580000 5.43040000
C 18.07600000 6.16700000 5.45280000
C 15.61619900 7.58520000 5.42080000
C 16.84540000 8.29580000 5.46992000
C 14.38820000 9.71580000 5.44960000
C 15.61800000 10.42520000 5.48080000
C 13.15899900 11.84460100 5.50432000
C 14.38840000 12.55300000 5.49264000
C 11.92580000 13.97900000 5.49200000
C 13.15460000 14.68899900 5.47584000
O 8.24119900 10.52940000 7.58752000
H 7.19520000 10.55580000 7.95808000
H 7.21220000 9.85380000 4.60848000
0 1
O 8.23280000 7.95340000 8.65664000
H 7.86280000 8.69340000 9.39664000
H 9.34280000 7.95340000 8.65664000
}
set {
reference rohf
guess sad
scf_type DF
freeze_core True
basis jun-cc-pVDZ
}
energy(‘sapt0’)