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lastzealot

新虫 (著名写手)

【乱世的奸雄】

应助: 87 (初中生)
金币: 2684.9
散金: 876
红花: 24
帖子: 2920
在线: 212.3小时
虫号: 730090
注册: 2009-03-24
性别: GG
专业: 高分子材料结构与性能

gen pseudo=read就可以呢

如题。用简单的b3lyp/6-31G(d)出现L101错误，但是在用gen关键词、并且后面附上
C H O N P 0
6-31G(d)
****
后，就可以计算。请问大家有没有遇到过这种问题？

这是输入文件
%chk=DECPAPTMS_gas_1.chk
#p b3lyp/gen pseudo=read opt=(calcfc,cartesian,gediis,maxcycle=200) freq scf=(maxcycle=300) nosymm

Title Card Required

0 1
C                0.02968615 0.24945903 -0.95079748
C                0.60294036 -0.76644048 -1.95624635
C                0.40700930 -0.17591779 0.48038453
Si                0.12761578 -0.23056489 -3.75916179
H                1.66837780 -0.79834965 -1.86283914
H                0.19796669 -1.73594212 -1.75385368
H                -1.03575169 0.28136531 -1.04420280
H                0.43465779 1.21896094 -1.15319412
N                -0.14018782 0.79380973 1.44012615
H                1.47244696 -0.20782497 0.57378992
H                0.00203767 -1.14541887 0.68278399
O                0.82023394 1.42755626 -4.10530423
O                -1.69458082 -0.17599208 -3.91891605
O                0.80882200 -1.43776517 -4.95395272
P                0.28859195 0.31043933 3.06647210
H                -1.13592411 0.82362604 1.35283309
O                -0.35860272 -1.23894863 3.38994680
O                -0.34794271 1.43849626 4.18289994
O                1.78697587 0.26556968 3.19783050
C                -0.00822733 -1.63392454 4.71890573
C                0.00243505 1.04352088 5.51185808
C                -0.59108049 -3.02927894 5.01022763
H                -0.40652652 -0.92806220 5.41748697
H                1.05721040 -1.66582833 4.81230866
C                -0.57081613 2.05943581 6.51729348
H                -0.40253408 0.07402161 5.71427059
H                1.06787289 1.01161671 5.60525914
H                -0.19278167 -3.73514153 4.31164660
H                -1.65651797 -2.99737541 4.91682531
H                -0.32891111 -3.32481917 6.00462329
H                -1.63625381 2.09133942 6.42389316
H                -0.30864461 1.76389611 7.51168864
H                -0.16584769 3.02893484 6.31488028
C                0.45845719 -1.04275911 -6.28290536
H                0.85675908 -1.74860736 -6.98149955
H                -0.60697996 -1.01084934 -6.37631510
H                0.86343157 -0.07325649 -6.48529250
C                -2.04494749 0.21901526 -5.24786764
H                -1.64664451 -0.48683099 -5.94646380
H                -3.11038484 0.25092232 -5.34127628
H                -1.63997551 1.18851934 -5.45025313
C                0.46986618 1.82256160 -5.43425617
H                -0.59557178 1.85447056 -5.52766443
H                0.87483960 2.79206471 -5.63664381
H                0.86816749 1.11671324 -6.13285103

C H N P O Si 0
6-31G(d)
****

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