Hi,
I performed a TDDFT calculation with nwchem 6.8, but gabedit 2.5.0 returned a message error during visualizing orbitals
the error is
I can not read basis from file
the job is finished correctly. How I could fix it.
regards
M
argument 1 = TPP_02_on_MSN_opt_TDDFT_44_blyp.nw
start visudyne02_on_MSN_tddft
memory stack 1000 mb heap 200 mb global 1000 mb
scratch_dir /tmp/marcel/tmp_nwchem/
title "visudyne02_on_MSN_TDDFT basis set cc-pVDZ for molecule O1 S1 H1 / support lanl2dz Si O H"
charge 0
geometry units angstroms print xyz autosym noautoz
H1 -2.81998716 -7.31422272 0.48431243
H1 -1.34503446 -6.76714316 2.06159845
H1 -6.47279647 -6.26613623 -2.54730529
H1 -7.28166947 -7.77414965 -2.07336483
H1 -6.29404453 -7.73203816 -3.54499663
H1 -3.55419094 -10.44882050 -3.18229179
H1 -6.61784407 -10.05655777 -3.11395525
H1 -5.62518371 -11.24400854 -4.14857936
H1 -6.43067248 -2.23410688 1.55970340
H1 -7.08316813 -3.79864331 1.02429272
H1 -6.09478506 -2.82697363 -0.07768830
H1 -3.99667380 -2.58864906 4.43357734
H1 -5.23501491 -1.86754692 3.41089357
H1 -2.20457972 -1.52118790 2.95853740
H1 -3.20935656 -0.37994330 3.87088663
H1 2.98740894 -5.82265272 5.03766461
H1 3.36518449 -5.16127869 3.42805955
H1 3.27104596 -6.92534906 3.67722034
H1 1.89041133 -3.63596983 4.98162165
H1 0.21077566 -3.30828585 5.40952762
H1 -0.16704222 -1.93029113 3.48167294
H1 1.49584443 -1.54014528 3.91343615
H1 -0.40997810 -12.27835569 -1.47008559
H1 3.10258045 -10.08304054 1.29380965
H1 3.54780004 -12.18380116 -0.03164318
H1 -1.55874170 -12.39872764 0.67703957
H1 -0.92604798 -11.48748066 2.07674621
H1 0.10402419 -12.70331487 1.26816199
H1 2.85373193 -15.70490401 -2.53470572
H1 4.57213722 -15.16511754 -2.39682272
H1 3.50563357 -14.53027108 -3.70986277
H1 1.97295578 -7.79750007 -2.88883827
H1 0.20810961 -8.00693119 -3.21183060
H1 1.39975794 -8.92259803 -4.18297871
H1 -2.36686493 -10.68408071 -1.35491774
H1 -5.91214215 -5.37226606 -0.56452100
H1 2.13125740 -8.30322563 2.50993256
H1 -1.85504587 -3.48398948 3.97375421
H1 -3.50135230 0.64487211 -0.59229355
H1 -4.46474806 -0.76087959 -1.10699295
H1 -2.98181542 -1.97575407 0.70512911
H1 -1.83232831 -0.96196189 -3.73931687
H1 -3.45381048 -0.33752428 -3.42972503
H1 -1.38919369 -0.66185072 -1.15320515
H1 -2.38792632 -2.02019722 -1.68143416
H1 1.05070763 -3.89258658 -0.17204175
H1 0.02040401 -2.53472160 -0.76588777
H1 1.76070521 -2.25493720 -0.36251613
C1 1.32990623 -2.76318014 2.19713939
C1 -4.40291115 -5.05804623 0.90979026
C1 -4.99379739 -5.77858632 -0.14041839
C1 -4.54959593 -6.98219963 -0.68103567
C1 -3.28040581 -8.82903895 -0.94115200
C1 -2.27714153 -9.78551609 -0.74731008
C1 -1.15217446 -9.70452240 0.06732738
C1 0.43743398 -8.88150910 1.37165344
C1 1.11636273 -8.01837765 2.23577558
C1 0.64535547 -6.82436898 2.78457111
C1 -0.75934006 -5.13257534 3.28740609
C1 -1.89702427 -4.33533192 3.29633410
C1 -3.03965749 -4.44766048 2.48757037
C1 -4.12065699 -3.45450501 2.48243429
C1 -4.96603929 -3.82465630 1.46677319
C1 -5.14665512 -7.76263902 -1.73121860
C1 -4.36727161 -8.90588557 -1.89513475
C1 -0.12402510 -10.83677601 0.14087152
C1 1.01423990 -10.10609275 0.82191359
C1 1.36864010 -5.88739798 3.61195221
C1 0.50557247 -4.85146367 3.91942380
C1 -6.35741275 -7.35940059 -2.51159593
C1 -4.49691897 -9.98646405 -2.86999822
C1 -5.64029224 -10.44311382 -3.40725901
C1 -6.20246365 -3.13690879 0.97612829
C1 -4.21069049 -2.27029449 3.40048547
C1 -3.22429656 -1.12239113 3.06331383
C1 -3.58012933 -0.38872496 1.78860589
C1 2.82345939 -5.96211614 3.95733194
C1 0.87844285 -3.54527707 4.56483176
C1 0.84119881 -2.35303782 3.56758421
C1 0.31240756 -11.50249388 -1.18754576
C1 2.28208098 -10.57497072 0.76868693
C1 2.56895440 -11.70693487 -0.08923433
C1 1.67919622 -12.15477228 -1.01417508
C1 0.28762922 -10.51859681 -2.36146223
C1 1.98403645 -13.25706747 -1.94883987
C1 -0.65992140 -11.92837333 1.10510138
C1 3.55162887 -14.86294355 -2.66160084
C1 1.18967898 -8.50411092 -3.18731557
C1 -3.48678411 -0.44655356 -0.70104302
C1 -2.41659433 -0.32634242 -3.05409648
C1 -2.35423737 -0.91690826 -1.62471973
C1 0.84904159 -2.81337639 -0.10350854
N1 -3.30167190 -1.01263714 0.63558930
N1 -3.24456040 -5.40848781 1.54408608
N1 -3.42757247 -7.66112300 -0.25351964
N1 -0.82236911 -8.67589775 0.87621021
N1 -0.61556227 -6.31755876 2.60550095
O1 2.36340617 -3.34744776 1.97115761
O1 -4.06758977 0.77078397 1.80828249
O1 1.21107243 -13.65644331 -2.79992943
O1 -0.47393183 -10.57076191 -3.29898973
O1 3.22142827 -13.78811237 -1.77047620
O1 1.20020975 -9.53866401 -2.18958414
O1 0.42140917 -2.46306122 1.22585645
O1 -2.73813473 2.36947177 -4.05719044
O1 -0.15156761 1.49057926 -3.52683748
O1 -1.79994197 2.01693947 -1.61920176
Si1 -1.74074607 1.40421148 -3.16387581
O 1.85901216 1.91766944 3.53015416
O 4.26066803 1.20025922 2.79879121
O 2.18318771 2.70161765 1.10577959
O 3.38443874 3.98416023 4.40693526
O 2.60335762 2.32559253 6.04709553
O 5.64056774 2.33774629 5.08737722
O 9.17074580 -0.36937320 -1.33430960
O 10.09164383 1.87810527 -1.69865514
O 10.00323763 2.36685949 1.86838842
O 6.47525319 3.57962652 -3.78663473
O 7.06011334 1.95032968 2.77517910
O 8.20527046 1.53032317 0.30072612
O 9.20998960 0.16248748 2.07129148
O 7.34099858 1.64765267 -2.12928786
O 5.01765940 3.15742012 -1.72120468
O 4.90679424 1.72736922 -3.70028560
O 4.53778475 5.11934644 -4.96819590
O -7.02936293 4.78398569 3.38227394
O -5.48269232 4.08826068 1.18553690
O -7.29240832 5.44478475 0.76294365
O -4.80691588 5.97786493 -0.01424615
O -6.15552172 2.43056719 2.91774603
O -5.68004939 4.37283258 -1.59851760
O -4.34350418 4.17603698 3.78516799
O -2.67179179 5.27853163 1.46317440
O -0.47111312 3.93149984 2.73966901
O -2.07220297 1.95297443 3.16442991
O -1.74304522 3.91719537 4.96992855
O -0.14532445 1.51036067 1.75128647
O -3.37093995 5.27680509 6.13400260
O -2.73426207 4.50450635 -0.98402644
O 0.89613028 3.90722223 5.03142079
O -0.38905506 5.98709075 4.37543410
O -2.11976321 2.87885843 0.74745028
O -2.55055890 5.94128626 3.73803239
O -6.78193450 5.54356339 -3.91978878
O 4.90610104 3.54551680 2.87252210
O 0.20405035 4.01104904 -3.55126154
O -2.18247592 5.00332815 -3.84751220
O -0.06669802 3.80045999 -0.49983661
O 3.05959315 4.20286117 -3.54843197
O -0.40213053 5.25761958 -5.98682120
O 0.07234310 6.43029604 -3.73111789
O 4.70826946 5.60439023 -1.56904114
O -4.69045430 4.10909282 -4.23774735
O 2.09547939 3.81486446 -6.06293001
O 2.01631367 5.66662757 -4.11930570
O 2.76017932 3.98588262 -1.05144737
O -6.89595508 3.14991710 -3.60393032
O -2.09773019 6.68461977 -0.58291286
O -2.54654097 4.02744703 -6.08014411
O 1.26607750 2.23330473 -1.45106916
O 2.18332587 2.41651822 -3.96025065
O 1.95096566 -0.19803837 1.55136984
Si 2.66063806 1.46408271 2.16920344
Si 2.16432234 3.01884531 4.70176054
Si 8.74853940 1.19906774 -1.19225391
Si 5.46246496 2.16947270 3.43382700
Si 8.53967147 1.62740768 1.86985345
Si 2.90864141 4.74454562 -5.04054834
Si 3.94658592 4.25262110 -2.14798564
Si 5.99307033 2.46941076 -2.73000041
Si -5.69826527 3.97029835 2.85975083
Si -6.02175176 4.96024096 -0.07204008
Si -3.20870355 5.66292718 0.03541642
Si -3.05861430 4.75905811 4.65319683
Si -1.19827599 2.68256200 2.03358555
Si -0.41338184 4.39624889 4.26923044
Si -5.94304847 4.38181192 -3.21356178
Si 1.47894067 3.23220015 -0.26882710
Si -0.66736057 5.15598564 -4.39173210
Si 1.00264099 2.68220088 -2.95853287
Si -1.66071915 3.33197910 -0.70403841
Si -3.08570379 3.91825061 -4.58233928
H 10.11936009 -0.54829214 -0.78643797
H 5.44232979 1.17056114 -4.49738494
H -5.31627040 1.78271644 2.58890580
H -2.98475179 1.51942591 2.70458727
H -0.48141060 0.91351231 0.87788663
H 1.77308903 2.07694719 -4.93431388
H 5.04849135 4.72562466 -5.87163284
H 10.27839694 1.58705957 -2.75340528
H 8.84866515 -0.52226783 1.27599384
H -6.35588827 2.46863169 -4.29397073
H 3.58000418 1.81905566 5.90083576
H 6.70671792 2.19495715 5.36115324
H 10.57415505 2.05537322 0.96894617
H 2.80912499 3.27390096 -6.71891625
H 3.27599560 4.91146804 5.00745111
H 6.37480561 4.58865152 -3.33493256
H -4.44916402 5.13472926 6.35589202
H -1.42269342 6.36386838 4.52324647
H -2.84781576 6.91150905 4.18786091
H 5.63961360 4.35274563 3.07831335
H 0.63501712 5.60932795 -6.16779220
H -0.67146692 7.04863706 -3.18652873
H 3.97323673 6.24403894 -1.03744088
H 2.66648184 6.37338018 -3.56248121
H -2.13820928 7.65002493 -0.03654043
H -6.71559953 5.63299883 4.02470863
H -6.98302635 6.22769487 1.48644524
H -6.47630888 6.52617256 -3.50350834
H -1.56543253 4.54652510 -6.08321094
H -3.42348169 5.56087342 2.22959206
H 1.06753607 -0.05946613 1.20242494
end
BASIS "ao basis" PRINT
- BASIS SET: (4s,1p) -> [2s,1p]
H1 S
13.0100000 0.0196850
1.9620000 0.1379770
0.4446000 0.4781480
H1 S
0.1220000 1.0000000
H1 P
0.7270000 1.0000000
- BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
C1 S
6665.0000000 0.0006920 -0.0001460
1000.0000000 0.0053290 -0.0011540
228.0000000 0.0270770 -0.0057250
64.7100000 0.1017180 -0.0233120
21.0600000 0.2747400 -0.0639550
7.4950000 0.4485640 -0.1499810
2.7970000 0.2850740 -0.1272620
0.5215000 0.0152040 0.5445290
C1 S
0.1596000 1.0000000
C1 P
9.4390000 0.0381090
2.0020000 0.2094800
0.5456000 0.5085570
C1 P
0.1517000 1.0000000
C1 D
0.5500000 1.0000000
- BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
N1 S
9046.0000000 0.0007000 -0.0001530
1357.0000000 0.0053890 -0.0012080
309.3000000 0.0274060 -0.0059920
87.7300000 0.1032070 -0.0245440
28.5600000 0.2787230 -0.0674590
10.2100000 0.4485400 -0.1580780
3.8380000 0.2782380 -0.1218310
0.7466000 0.0154400 0.5490030
N1 S
0.2248000 1.0000000
N1 P
13.5500000 0.0399190
2.9170000 0.2171690
0.7973000 0.5103190
N1 P
0.2185000 1.0000000
N1 D
0.8170000 1.0000000
- BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
O1 S
11720.0000000 0.0007100 -0.0001600
1759.0000000 0.0054700 -0.0012630
400.8000000 0.0278370 -0.0062670
113.7000000 0.1048000 -0.0257160
37.0300000 0.2830620 -0.0709240
13.2700000 0.4487190 -0.1654110
5.0250000 0.2709520 -0.1169550
1.0130000 0.0154580 0.5573680
O1 S
0.3023000 1.0000000
O1 P
17.7000000 0.0430180
3.8540000 0.2289130
1.0460000 0.5087280
O1 P
0.2753000 1.0000000
O1 D
1.1850000 1.0000000
- BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
Si1 S
78860.0000000 0.270443D-03 -0.723177D-04 0.185113D-04
11820.0000000 0.209717D-02 -0.555116D-03 0.142236D-03
2692.0000000 0.108506D-01 -0.293805D-02 0.752185D-03
763.4000000 0.436754D-01 -0.117687D-01 0.302279D-02
249.6000000 0.137653D+00 -0.402907D-01 0.103677D-01
90.2800000 0.316644D+00 -0.100609D+00 0.262563D-01
35.2900000 0.418581D+00 -0.196528D+00 0.523989D-01
14.5100000 0.210212D+00 -0.102382D+00 0.290959D-01
4.0530000 0.144952D-01 0.527190D+00 -0.178003D+00
1.4820000 -0.203590D-02 0.593251D+00 -0.346874D+00
0.2517000 0.624186D-03 0.332652D-01 0.623020D+00
Si1 S
0.0924300 1.0000000
Si1 P
315.9000000 0.392656D-02 -0.858302D-03
74.4200000 0.298811D-01 -0.630328D-02
23.4800000 0.127212D+00 -0.288255D-01
8.4880000 0.320943D+00 -0.694560D-01
3.2170000 0.455429D+00 -0.119493D+00
1.2290000 0.268563D+00 -0.199581D-01
0.2964000 0.188336D-01 0.510268D+00
Si1 P
0.0876800 1.0000000
Si1 D
0.2750000 1.0000000
- BASIS SET: (4s) -> [2s] lanl2dz
H S
19.2384000 0.0328280
2.8987000 0.2312040
0.6535000 0.8172260
H S
0.1776000 1.0000000
- BASIS SET: (10s,5p) -> [3s,2p] lanl2dz
O S
7817.0000000 0.0011760
1176.0000000 0.0089680
273.2000000 0.0428680
81.1700000 0.1439300
27.1800000 0.3556300
9.5320000 0.4612480
3.4140000 0.1402060
O S
9.5320000 -0.1541530
0.9398000 1.0569140
O S
0.2846000 1.0000000
O P
35.1800000 0.0195800
7.9040000 0.1242000
2.3050000 0.3947140
0.7171000 0.6273760
O P
0.2137000 1.0000000
- BASIS SET: (3s,3p) -> [2s,2p] lanl2dz
Si S
1.2220000 -0.5707339
0.2595000 1.2823826
Si S
0.0931000 1.0000000
Si P
2.5800000 -0.0777250
0.2984000 1.0197870
Si P
0.0885000 1.0000000
end
ECP
Si nelec 10
Si ul
1 505.3137693 -10.0000000
2 103.2221026 -84.9236087
2 23.4569248 -30.3299410
2 6.7505693 -12.1049046
2 2.1603140 -1.8945408
Si S
0 689.4910719 3.0000000
1 114.1728510 60.5206833
2 35.7424336 201.3086137
2 9.4529586 65.9399745
2 2.2543590 19.0300789
Si P
0 88.9379355 5.0000000
1 76.7773538 6.6413817
2 56.1480987 247.5972416
2 21.1874014 129.3715380
2 6.8277276 47.4617107
2 2.1001192 11.7376574
end
driver
maxiter 600
end
dft
xc becke88 lyp
convergence energy 1d-8
grid fine
maxiter 1000
convergence damp 20 lshift .6
end
tddft
rpa
nroots 44
singlet
notriplet
maxiter 1600
print high
end
task tddft energy
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