[molpro-user] nbo
Berger Raphael
berger at chem.helsinki.fi
Sat Nov 7 04:23:48 GMT 2009
Dear Molpro Users,
when I try to run an NBO analysis for an Te compound, with MOLPRO_2008_1 i
always get after
correct:
Population analysis by basis function type
Unique atom s p d f g Total
Charge
1 TE 9.65089 19.51102 20.02910 0.03083 0.00000 49.22184 +
2.77816
2 F 3.96293 5.76693 0.00737 0.00007 0.00000 9.73730 -
0.73730
3 F 3.96293 5.76693 0.00737 0.00007 0.00000 9.73730 -
0.73730
4 F 3.94629 5.69559 0.00979 0.00011 0.00000 9.65178 -
0.65178
5 F 3.94629 5.69559 0.00979 0.00011 0.00000 9.65178 -
0.65178
? Error
? Unnable to find core orbitals
? The problem occurs in nbo_core
Although I use all electron basis sets. The complete input is in the
attachment.
Best regards
Raphael Berger
-------------- next part --------------
***
memory,1600,m
geomtyp=xyz
geometry={angstrom;noorient
5
Te, 0.000000, 0.269817, 0.000000;
F, -0.000001, 0.008741, 1.889498;
F, -0.000001, 0.008742, -1.889498;
F, -1.406984, -0.914834, -0.000001;
F, 1.406984, -0.914834, -0.000001;
}
basis=sto-3g
hf
start,atdens
save,2100.2
basis={
s,F,35479.1004410000,5318.4728983000,1210.4810975000,342.8551814000,112.0194318100,40.7147402500,16.0396781100,6.5038186700,1.5440477500,0.6122345300,0.2402798000;
c,1.6,0.001043686,0.0051220088,0.0237571721,0.0931204654,0.2920351074,0.6751394683;
c,7.7,1.0000000000;
c,8.8,1.0000000000;
c,9.9,1.0000000000;
c,10.10,-1.0000000000;
c,11.11,1.0000000000;
p,F,80.2339004800,18.5940107400,5.6867902700,1.9511006300,0.6697021100,0.2165130000;
c,1.4,0.0124910736,0.0859686558,0.3264564504,0.6994367345;
c,5.5,1.0000000000;
c,6.6,1.0000000000;
d,F,3.1070000000,0.8550000000;
c,1.1,1.0000000000;
c,2.2,1.0000000000;
f,F,1.9170000000;
c,1.1,1.0000000000;
s,Te,1333081.0708999999,199811.2165600000,45474.8430260000,12872.7290480000,4193.2255386000,1512.5677897000,589.8791520400,233.7630002300,1347.8619521000,421.5096113300,75.6853526910,35.7109944700,52.0863823700,11.0604748170,7.6936856891,3.1520933280,1.3402443349,0.2581841212,0.1071262444;
c,1.8,0.0030542055,0.0086206774,0.0237613445,0.0614100730,0.1519749433,0.3005357885,0.4069804871,0.2251856945;
c,9.9,1.0000000000;
c,10.10,1.0000000000;
c,11.11,1.0000000000;
c,12.12,-1.0000000000;
c,13.13,1.0000000000;
c,14.14,1.0000000000;
c,15.15,-1.0000000000;
c,16.16,1.0000000000;
c,17.17,-1.0000000000;
c,18.18,1.0000000000;
c,19.19,-1.0000000000;
p,Te,7819.2278737000,1853.3641662000,598.0181758500,225.8893217700,91.9452856910,38.4196378890,139.7708797900,23.0731171930,11.0303672750,5.4174265001,3.3459548132,1.5983416264,0.7613489020,0.2576972792,0.0876774857;
c,1.6,0.0051658061,0.0255563697,0.1045131353,0.2873667031,0.4647898169,0.2956580706;
c,7.7,1.0000000000;
c,8.8,-1.0000000000;
c,9.9, 1.0000000000;
c,10.10,-1.0000000000;
c,11.11, 1.0000000000;
c,12.12,-1.0000000000;
c,13.13, 1.0000000000;
c,14.14,-1.0000000000;
c,15.15,-1.0000000000;
d,Te,820.4485720500,246.9936177800,94.6220182120,40.5234649390,18.1984682730,8.3693244374,3.5528584597,1.4891715758,0.5677346045;
c,1.5,0.0046212396,0.0342573340,0.1457258982,0.3818668101,0.5800722560;
c,6.6,1.0000000000;
c,7.7,1.0000000000;
c,8.8,-1.0000000000;
c,9.9,1.0000000000;
f,Te,0.3825575700,1.8500000000;
c,1.1,1.0000000000;
c,2.2,1.0000000000;
set,orca;
s,F, 423.0946129500,94.2565662100,32.8370074300,11.8280436800,4.5766907000,2.0336432800,0.9812903300,0.3964481300;
c,1.1,1.0000000000;
c,2.2,1.0000000000;
c,3.3,1.0000000000;
c,4.4,1.0000000000;
c,5.5,1.0000000000;
c,6.6,1.0000000000;
c,7.7,1.0000000000;
c,8.8,1.0000000000;
p,F,53.9449417700,14.0187538600,4.9008641200,2.5331277800,1.1765088800,0.5263688700;
c,1.1,1.0000000000;
c,2.2,1.0000000000;
c,3.3,1.0000000000;
c,4.4,1.0000000000;
c,5.5,1.0000000000;
c,6.6,1.0000000000;
d,F,25.0469613200,9.5841895400,3.4894629300,1.5810322800,0.5096865800;
c,1.2,0.4048732017,0.6802815902;
c,3.3,1.0000000000;
c,4.4,1.0000000000;
c,5.5,1.0000000000;
f,F,6.5167674800,3.0830033800,1.4343959200;
c,1.1,1.0000000000;
c,2.2,1.0000000000;
c,3.3,1.0000000000;
g,F,3.1257886700;
c,1.1,1.0000000000;
s,Te,480000.0000000000,240000.0000000000,120000.0000000000,61000.0000000000,30500.0000000000,15200.0000000000,7600.0000000000,3800.0000000000,1920.0000000000,960.0000000000,480.0000000000,240.0000000000,120.0000000000,60.0000000000,30.0000000000,15.0000000000,7.5000000000,3.5000000000,1.7500000000,0.8000000000,0.4000000000,0.2000000000,0.1000000000;
c,1.1,1.0000000000;
c,2.2,1.0000000000;
c,3.3,1.0000000000;
c,4.4,1.0000000000;
c,5.5,1.0000000000;
c,6.6,1.0000000000;
c,7.7,1.0000000000;
c,8.8,1.0000000000;
c,9.9,1.0000000000;
c,10.10,1.0000000000;
c,11.11,1.0000000000;
c,12.12,1.0000000000;
c,13.13,1.0000000000;
c,14.14,1.0000000000;
c,15.15,1.0000000000;
c,16.16,1.0000000000;
c,17.17,1.0000000000;
c,18.18,1.0000000000;
c,19.19,1.0000000000;
c,20.20,1.0000000000;
c,21.21,1.0000000000;
c,22.22,1.0000000000;
c,23.23,1.0000000000;
p,Te,18.0000000000,7.0000000000,2.8000000000,2.9435850000,1.1029620000,0.447050000,0.1862700000;
c,1.1, 1.0000000000;
c,2.2, 1.0000000000;
c,3.3, 1.0000000000;
c,4.4, 1.0000000000;
c,5.5,-1.0000000000;
c,6.6,-1.0000000000;
c,7.7, 1.0000000000;
d,Te,8.0000000000,3.0000000000,1.3284850000,0.5173680000,0.2050120000;
c,1.1, 1.0000000000;
c,2.2,-1.0000000000;
c,3.3,-1.0000000000;
c,4.4, 1.0000000000;
c,5.5, 1.0000000000;
f,Te,1.2000000000,0.4739999000;
c,1.1,1.0000000000;
c,2.2,1.0000000000;
g,Te,1.3500000000,0.4740000000;
c,1.1,1.0000000000;
c,2.2,1.0000000000;
}
gprint,basis
gdirect
dkroll=3
start,2100.2
{hf
ipol,diis,12,1,10
maxit,100
}
df-lccsd(t0),basis=orca;
nbo
optg,coord=bmat
optg
nbo
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