CCL:G: G09 CASSCF dipole moments for multiple states
- From: "Jason D Biggs"
<jason.biggs^mpsd.mpg.de>
- Subject: CCL:G: G09 CASSCF dipole moments for multiple states
- Date: Wed, 10 Jun 2015 10:49:18 -0400
Sent to CCL by: "Jason D Biggs" [jason.biggs]=[mpsd.mpg.de]
I am using G09 to get potential energy and dipole moment surfaces for a
dissociation reaction. I am using a CASSCF procedure, with the stateaverage
option to get between 3 and 5 electronic states. I have implemented a
dynamic weighting procedure, as described in
http://dx.doi.org/10.1063/1.1667468, to adjust the weights
needed.
However, I need to get the dipole moments for all of the states. When I use
the CASSCF(10,10,NRoot=3,StateAverage) keyword, the dipole and quadrupole
moments printed in the output files belong to the third state. How can I
get it to print the dipole (and hopefully the quadrupole) for all three
states? Is the information needed to calculate these included in the
formatted checkpoint file somehow?
Right now I am doing a clumsy workaround to get the dipole moment by
performing additional calculations with a small positive and negative
external field and approximating the dipole via finite difference, but this
is much less accurate than I would like.
I am including the input file and the end of the output file below.
Thank you for your help
Jason Biggs
Max Planck Institute for the Structure and Dynamics of Matter
jason.biggs : mpsd.mpg.de
****************BEGIN INPUT FILE***************
%nproc=4
%mem=6000MB
%chk=checkfile.chk
#P CASSCF(10,10,NRoot=3,StateAverage)/cc-pVTZ SP NoSymm SCF=
(Maxcycles=999,Conver=7) Guess=Read
acetylene - {r2,r3,r4,a3,a4,d4} = {0.90928, 1.92494, 8.07387, 113., 100.,
116.}
0 1
H -0.75228800 -0.36691500 1.31775600
C 0.00000000 0.00000000 0.96247200
C 0.00000000 0.00000000 -0.96247200
H 0.00000000 7.95121000 -2.36448500
0.3556587 0.3553368 0.2890045
****************END INPUT FILE***************
****************BEGIN OUTPUT FILE***************
*
*
*
*
*
*
Convergence achieved on expansion vectors.
ibunc,ibunc2,ibuvec 641 640 23
Energy state 1 = -76.5889911609
Full Convergence on CI vector
Energy state 2 = -76.5874291020
Full Convergence on CI vector
Energy state 3 = -76.5644879735
Full Convergence on CI vector
( 1) Eigenvalue -76.5889911609
( 7) 0.8250729 ( 85) 0.2737983 ( 79) 0.1815672 (
281)-0.1314268 ( 83)-0.1173664 ( 38) 0.0944442 ( 173)
0.0919665
( 566)-0.0903250 ( 25)-0.0871232 ( 283) 0.0827685 (
277)-0.0801230 ( 240) 0.0743499 ( 586)-0.0705700 (
621)-0.0705125
( 304)-0.0700869 ( 717)-0.0674905 ( 14)-0.0673816 (
2406)-0.0667849 ( 562) 0.0613399 ( 602) 0.0597533 (
388)-0.0553216
( 338)-0.0551375 ( 568) 0.0546355 ( 84) 0.0513487 ( 1239)
0.0491950 ( 9308) 0.0472440 ( 313)-0.0441131 ( 2371)-0.0440872
( 349)-0.0419662 ( 1804)-0.0413126 ( 601) 0.0402034 (
2476)-0.0400319 ( 1315)-0.0400275 ( 389)-0.0393852 ( 1829)
0.0374472
( 400) 0.0365099 ( 251) 0.0359565 ( 1232) 0.0352898 ( 1843)
0.0345340 ( 324)-0.0334927 ( 634)-0.0322458 ( 754)-0.0322006
( 1339) 0.0314820 ( 2422)-0.0311026 ( 109) 0.0308419 (
1264)-0.0308266 ( 1290)-0.0306623 ( 948) 0.0306284 ( 250)
0.0305856
( 1616)-0.0288972 (
( 2) Eigenvalue -76.5874291020
( 37)-0.8416198 ( 176)-0.2299185 ( 172) 0.1995349 ( 178)
0.1769444 ( 49) 0.1382642 ( 88)-0.0957865 ( 953)-0.0838898
( 100) 0.0811579 ( 1016) 0.0740859 ( 997)-0.0721595 ( 185)
0.0655289 ( 177) 0.0646509 ( 41)-0.0612707 ( 951) 0.0589365
( 195) 0.0581258 ( 319)-0.0520544 ( 750)-0.0490466 (
10713)-0.0479734 ( 2685)-0.0473214 ( 947)-0.0468510 ( 971)
0.0467883
( 3141) 0.0463757 ( 789)-0.0463620 ( 725)-0.0460412 ( 1768)
0.0443779 ( 960)-0.0436890 ( 286) 0.0436550 ( 197)-0.0422161
( 639) 0.0407035 ( 972) 0.0390194 ( 1554) 0.0384060 (
760)-0.0382503 ( 196)-0.0380531 ( 3221) 0.0379967 ( 1576)
0.0379850
( 996)-0.0365285 ( 1733) 0.0354209 ( 3167) 0.0350598 (
278)-0.0350405 ( 713) 0.0348432 ( 344)-0.0346497 (
1555)-0.0335733
( 1580)-0.0326605 ( 345) 0.0322086 ( 80) 0.0315977 (
114)-0.0312091 ( 287) 0.0308782 ( 2650)-0.0295523 ( 1015)
0.0294429
( 1849) 0.0293111 (
( 3) Eigenvalue -76.5644879735
( 172) 0.5342466 ( 49)-0.5342465 ( 41) 0.5342465 (
953)-0.0890418 ( 750) 0.0890418 ( 713)-0.0890418 ( 178)
0.0856108
( 100)-0.0856108 ( 88) 0.0856107 ( 1048) 0.0567194 ( 760)
0.0523159 ( 1235) 0.0523159 ( 960)-0.0523159 ( 1566)-0.0515941
( 1026)-0.0515941 ( 1070) 0.0515941 ( 1004)-0.0487679 ( 1547)
0.0479783 ( 605) 0.0429686 ( 2764) 0.0360142 ( 2692)-0.0360142
( 3627)-0.0360142 ( 1247)-0.0342730 ( 732)-0.0342730 ( 769)
0.0342730 ( 2403)-0.0328751 ( 2075) 0.0328751 ( 2013)-0.0328751
( 186) 0.0323730 ( 223) 0.0323730 ( 204)-0.0323730 ( 799)
0.0314735 ( 10722)-0.0307448 ( 10867) 0.0307448 ( 12531)-0.0307448
( 1335)-0.0306839 ( 3253)-0.0305282 ( 639)-0.0297404 (
952)-0.0282113 ( 972) 0.0280229 ( 1015)-0.0280229 ( 1059)
0.0280229
( 344)-0.0279854 ( 3310) 0.0276237 ( 3231)-0.0276237 (
4156)-0.0276237 ( 278)-0.0274039 ( 235) 0.0274039 ( 379)
0.0274039
( 1321)-0.0267127 (
Final one electron symbolic density matrix:
1 2 3 4 5
1 0.198538D+01
2 -0.240983D-03 0.195774D+01
3 -0.182478D-02 0.335867D-02 0.188939D+01
4 -0.330329D-06 -0.636472D-06 0.507668D-05 0.930609D+00
5 -0.563923D-02 -0.135205D-01 0.450099D-01 -0.235694D-05
0.102154D+01
6 0.479266D-06 -0.364746D-06 -0.347334D-05 -0.265055D+00 -0.540033D-
05
7 0.353266D-03 -0.250491D-02 -0.625743D-02 0.248503D-07 -0.461722D-
02
8 0.147369D-06 -0.432863D-07 0.507815D-06 0.490213D-05 -0.416080D-
06
9 0.354256D-01 -0.211762D-01 0.546721D-02 -0.157903D-05 -0.245292D-
01
10 -0.363852D-02 -0.794475D-02 -0.573717D-01 -0.597255D-06 0.280335D-
01
6 7 8 9 10
6 0.117083D+00
7 -0.361203D-07 0.129086D-01
8 0.935843D-05 0.568991D-07 0.100000D+01
9 -0.322053D-06 0.817966D-02 0.286450D-06 0.100710D+01
10 0.126543D-05 0.367754D-03 -0.523519D-06 0.387557D-01 0.782448D-
01
MCSCF converged.
Leave Link 510 at Wed Jun 10 16:25:41 2015, MaxMem= 786432000 cpu:
247.6
(Enter /usr/local/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha occ. eigenvalues -- 0.00000 0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000
0.00000
Alpha virt. eigenvalues -- 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 H 0.392968 0.369908 -0.016664 0.000000
2 C 0.369908 5.636390 0.211053 0.000000
3 C -0.016664 0.211053 5.842047 0.000000
4 H 0.000000 0.000000 0.000000 1.000000
Mulliken atomic charges:
1
1 H 0.253788
2 C -0.217351
3 C -0.036436
4 H 0.000000
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
2 C 0.036436
3 C -0.036436
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 325.0416
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.7058 Y= -0.3450 Z=
1.1250 Tot= 1.3721
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.0946 YY= -13.5058 ZZ=
-13.9718
XY= -0.3799 XZ= -1.1945 YZ=
-0.5819
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2372 YY= 0.3516 ZZ=
-0.1144
XY= -0.3799 XZ= -1.1945 YZ=
-0.5819
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.4665 YYY= -31.7645 ZZZ=
12.2088 XYY= 0.2003
XXY= -10.6756 XXZ= 3.5374 XZZ=
-0.4858 YZZ= -10.8997
YYZ= 2.5248 XYZ= 0.6509
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.6018 YYYY= -525.8846 ZZZZ=
-134.9809 XXXY= -0.7285
XXXZ= 0.3856 YYYX= -0.7360 YYYZ=
76.1737 ZZZX= -0.7143
ZZZY= 75.2838 XXYY= -90.5391 XXZZ=
-25.4878 YYZZ= -109.2817
XXYZ= 25.1350 YYXZ= 0.1252 ZZXY=
-0.6302
N-N= 1.551518144653D+01 E-N=-2.094867425280D+02 KE= 7.669972288766D+01
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Jun 10 16:25:42 2015, MaxMem= 786432000 cpu:
0.6
(Enter /usr/local/g09/l9999.exe)
1\1\GINC-CFELM-PCX25813\SP\CASSCF\CC-pVTZ\C2H2\JASON\10-Jun-2015\0\\#P
CASSCF(10,10,NRoot=3,StateAverage)/cc-pVTZ SP NoSymm SCF=(Maxcycles=9
99,Conver=7) Guess=Read\\acetylene - {r2,r3,r4,a3,a4,d4} = {0.90928, 1
.92494, 8.07387, 113., 100., 116.}\\0,1\H,0,-0.752288,-0.366915,1.3177
56\C,0,0.,0.,0.962472\C,0,0.,0.,-0.962472\H,0,0.,7.95121,-2.364485\\Ve
rsion=EM64L-G09RevA.02\HF=-76.564488\RMSD=0.000e+00\Dipole=-0.2776996,
-0.1357149,0.4425974\Quadrupole=-0.1763541,0.2614179,-0.0850639,-0.282
4647,-0.8880908,-0.4326001\PG=C01 [X(C2H2)]\\ :
THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT.
-- PETER'S THEORY OF RELATIVITY
Job cpu time: 0 days 0 hours 4 minutes 11.5 seconds.
File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 1
Scr= 1
Normal termination of Gaussian 09 at Wed Jun 10 16:25:42 2015.