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标题: dalton计算磷光报错：functional not fully implemented or tested for QR [打印本页]

作者
Author: rabbit0602 时间: 2021-5-10 15:25
标题: dalton计算磷光报错：functional not fully implemented or tested for QR
这是报错： (, 下载次数 Times of downloads: 20)
这是dal文件：
**DALTON INPUT
.DIRECT
.PARALLEL
.RUN RESPONSE
*PCM
.SOLVNT
CH2CL2
.NEQRSP
*PCMCAV
**INTEGRALS
.SPIN-ORBIT
**WAVE FUNCTIONS
.DFT
B3LYPg
*SCF INPUT
.MAX DIIS ITERATIONS
300
**RESPONSE
*QUADRATIC
.ECPHOS
.APROP
XDIPLEN
.APROP
YDIPLEN
.APROP
ZDIPLEN
.BPROP
X1SPNSCA
.BPROP
Y1SPNSCA
.BPROP
Z1SPNSCA
.ISPABC
0 1 1
.ROOTS
1
**END OF INPUT
这是mol文件：
BASIS
def2_tzvp
test molecule
Generated by Multiwfn
Atomtypes=4 Angstrom Nosymmetry charge=0
Charge=1.0 Atoms=8
H1 1.25896876 -1.08407273 0.07040245
H2 0.36760178 0.00632079 7.11864314
H3 0.68067782 -0.00085513 -2.10741629
H4 -0.60021482 2.12014775 -2.15264852
H5 -0.97818157 4.30650880 2.05987314
H6 -2.45508076 3.41192093 1.79238651
H7 -1.92899160 3.76275597 3.42125469
H8 -1.78866087 4.00625760 0.97555819
Charge=6.0 Atoms=12
C1 0.51930344 -0.14054208 4.98041771
C2 0.20636410 0.44965860 3.71283477
C3 -0.53031440 1.67359828 3.68677244
C4 -0.60633762 1.67780271 6.11776862
C5 -0.44832981 1.67121524 1.25298813
C6 0.28995422 0.44829530 1.27910235
C7 0.69003259 -0.14267810 0.03667886
C8 0.37463804 0.44952084 -1.15163298
C9 -0.36276360 1.66949312 -1.17768291
C10 -0.76128855 2.26150765 -0.01449700
C11 -1.60351283 3.52153150 2.43091418
C12 -1.55829935 3.57919379 -0.02327395
Charge=7.0 Atoms=4
N1 0.12704497 0.45534730 6.14370833
N2 -0.84554834 2.26228887 2.45733055
N3 -0.92547983 2.26767359 4.92933165
N4 0.60294336 -0.14176755 2.50850431
Charge=8.0 Atoms=3
O1 -0.99876834 2.26619088 7.36062722
O2 1.25585502 -1.36623449 4.98877741
O3 -1.91518846 4.12126577 -1.06495296

多谢！

作者
Author: abin 时间: 2021-5-10 15:39
to disable this stop recompile with XXX

字面意思。

作者
Author: 心向暖阳 时间: 2021-5-10 16:58
B3LYPg换成B3LYP就好了

作者
Author: rabbit0602 时间: 2021-5-11 09:28

心向暖阳发表于 2021-5-10 16:58
B3LYPg换成B3LYP就好了

万分感谢！

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