psi4计算开壳层sapt0报错

yang_lzu · 发表于 Post on 2022-3-10 12:42:36

我在用psi4(Psi4 1.4.1 release)计算一个开壳层体系的sapt0时，总是在 ==> CPKS Iterations <==后出现下面的报错内容，请问这是什么原因造成的？

报错内容如下：

输入文件：
memory 60 GB
molecule {
2 2
Sn                0.09360800 0.00054300 3.10763800
O                1.06173400 1.51046900 2.24246200
O                -1.44783200 1.28057400 2.52471500
O                -1.44753700 -1.28003900 2.52493600
O                1.06208200 -1.50942000 2.24293100
C                0.32090300 0.00101400 5.19695500
Sn             -0.43711800 2.72867400 1.55656300
Sn                2.54161500 1.63547300 0.74335400
Sn             -3.00532000 -0.00007200 2.07016500
Sn             -0.43620300 -2.72815300 1.55737800
Sn                2.54196100 -1.63431500 0.74351900
H                -0.15907000 -0.88203900 5.62527700
H                1.38399100 -0.01243900 5.44909400
H                -0.13577700 0.89775700 5.62226900
O                0.92084800 2.78704700 0.01986000
O                -1.61634900 2.78473300 -0.07287100
C                -0.53427400 4.54474800 2.61116900
O                3.37659300 1.59556400 -1.16733500
O                1.60944000 0.00032400 -0.15254300
O                3.50629800 0.00059500 1.57145100
C                3.73187600 3.18045000 1.55874000
O                -4.06413900 -1.57006600 1.12299700
O                -2.41471900 -0.00028300 0.10889400
O                -4.06465600 1.56924100 1.12252000
C                -4.10193600 -0.00006600 3.88136800
O                0.92192600 -2.78662900 0.02045100
O                -1.61527100 -2.78520600 -0.07210400
C                -0.53314100 -4.54266800 2.61471200
O                3.37831800 -1.59329600 -1.16644000
C                3.73141100 -3.18091800 1.55705300
Sn             -0.21239900 2.73682600 -1.61838300
Sn             -3.19003500 1.66228900 -0.80411600
H                -1.57113700 4.78186000 2.86110400
H                0.04676000 4.46776200 3.53325100
H                -0.12132000 5.35027500 1.99935500
Sn                2.37123500 0.00013100 -2.07920900
H                4.37941500 1.57353100 -1.18293600
H                4.50992800 -0.00870500 1.55625100
H                4.77863600 2.97573600 1.31865900
H                3.44830800 4.14323000 1.12668200
H                3.61275700 3.21375100 2.64450600
Sn             -3.18945700 -1.66337200 -0.80356900
H                -4.63190600 -2.22847000 1.54057700
H                -4.63301500 2.22739500 1.53968800
H                -3.85191100 0.88742000 4.46882800
H                -5.17607600 0.00142600 3.67709400
H                -3.85416600 -0.88909200 4.46745800
Sn             -0.21156500 -2.73733700 -1.61772100
H                -1.57450400 -4.83628800 2.76679800
H                -0.02007100 -5.32597400 2.05168700
H                -0.04784100 -4.43063600 3.58714300
H                4.38093700 -1.56322100 -1.19688900
H                4.78394000 -2.91425700 1.42923600
H                3.51914200 -3.29936000 2.62256100
H                3.53473000 -4.12040700 1.03505800
O                0.75033100 1.29198400 -2.60228100
O                -1.75718500 1.50125200 -2.28394000
C                -0.19931200 4.56589900 -2.65481400
O                -4.24024300 -0.00087800 -1.58824400
C                -4.45486400 3.16596300 -1.59314400
O                0.75063800 -1.29243500 -2.60198900
O                -1.75673500 -1.50233200 -2.28351800
C                -4.45367500 -3.16782000 -1.59214900
C                -0.19800700 -4.56682300 -2.65340700
Sn             -0.74071100 -0.00050700 -3.16380600
H                0.82737400 4.82864300 -2.92078700
H                -0.79450500 4.48256100 -3.56720100
H                -0.61853700 5.35391900 -2.02479000
H                -4.87681500 -0.00109800 -2.31285000
H                -4.31645700 3.23993300 -2.67510600
H                -5.50247700 2.93187300 -1.38534300
H                -4.21136600 4.13171900 -1.14228000
H                -4.20869800 -4.13363100 -1.14220500
H                -5.50128700 -2.93490900 -1.38302500
H                -4.31642600 -3.24097600 -2.67431500
H                -0.80631900 -4.48875500 -3.55757900
H                0.82699400 -4.82153200 -2.93332700
H                -0.60217600 -5.35779100 -2.01727700
C                -1.07550700 -0.00033400 -5.23979300
H                -2.14814500 -0.01655600 -5.44757100
H                -0.63911400 0.89674800 -5.68548100
H                -0.61145800 -0.88116400 -5.68996600
--
-1 1
O                6.08198300 -0.06128800 1.16844600
S                6.42671700 -0.00068100 -0.29468000
O                5.96742900 -1.22142800 -1.04254300
O                5.96645200 1.27802700 -0.93828300
C                8.21743400 0.00362200 -0.38965700
H                8.49410500 0.04543400 -1.44372700
H                8.57718900 0.88260600 0.14637400
H                8.57769400 -0.91483700 0.07510800

units angstrom
}

basis mybs {
assign 6-31g_d_p_
assign Sn lanl2dz
}

set {
reference uhf
basis mybs
scf_type DF
freeze_core True
}

energy('sapt0')

yuyangzap · 发表于 Post on 2022-3-10 13:52:58

换小基组

yang_lzu · 发表于 Post on 2022-3-10 14:24:15

好的，谢谢您的回复，上面的结果是我去掉弥散的结果，那我再用更小的基组试试。

sobereva · 发表于 Post on 2022-3-10 22:19:35

都用def2-SVP，如果有问题到时候再说

yang_lzu · 发表于 Post on 2022-3-11 13:36:52

sobereva 发表于 2022-3-10 22:19
都用def2-SVP，如果有问题到时候再说

计算结果还是出现一样的报错。

sobereva · 发表于 Post on 2022-3-12 05:13:17

yang_lzu 发表于 2022-3-11 13:36
计算结果还是出现一样的报错。

用最新的PSI4 1.5，如果还这样，问题发PSI4官方论坛问问

yang_lzu · 发表于 Post on 2022-3-12 17:55:52

sobereva 发表于 2022-3-12 05:13
用最新的PSI4 1.5，如果还这样，问题发PSI4官方论坛问问

好的，谢谢sob老师，我去试试。

LIEL · 发表于 Post on 2022-6-11 13:12:02

您好，想请问一下解决这个问题了吗，我最近也遇到这个错误，换机组也没用

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[PSI4] psi4计算开壳层sapt0报错

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