extracting MOs from .movecs file

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Posts 10
9:04:33 AM PDT - Mon, Jul 8th 2013
Dear NWChem users

I'd like to extract the MOs to do the further analysis. After reading the previous relevant posts, I found that the MO information is stored in .movecs file, and the mov2asc utility can be used to convert the .movecs file to readable ascii file. But when I got the readable ascii file. I found it's very hard to interpret it. I had some problems about that.

Take H2O molecule as an example.
The number of basis functions I used is 82. (there is no linear dependency.)
the part of output is shown below (the large chunk of data is ignored):



  1. This is an NWChem movecs file translated by mov2asc
37e46c9e339b86cf4e64d8457c74e4eb
7a6ca7f5f856ee14402ac1a064a1f2ec
scf
Fri Jul 5 16:51:02 2013
scf 
        6
h2o-hf
        8
ao basis
        2

       82

       82         82

   0.100000000000000E+01    0.100000000000000E+01    0.100000000000000E+01

   0.100000000000000E+01    0.100000000000000E+01    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00    0.000000000000000E+00    0.000000000000000E+00

   0.000000000000000E+00

  -0.206503324748297E+02   -0.120118896441476E+01   -0.505926089084575E+00

  -0.456941825218166E+00   -0.444378265007866E+00   -0.537199462063246E-02

   0.327502406367033E-01    0.362602054183344E+00    0.372820365789554E+00

   0.426974653495907E+00    0.496401507936859E+00    0.870157959898509E+00

   0.902085464771713E+00    0.122200715281905E+01    0.124063605000792E+01

   0.125433517114351E+01    0.130887503522214E+01    0.135682681075956E+01

   0.138444475613275E+01    0.140906082108590E+01    0.145668947827632E+01

   0.151131366044269E+01    0.223035568001908E+01    0.225303557623220E+01

   0.227956455876526E+01    0.230987926876907E+01    0.255922107695210E+01

   0.270434204461978E+01    0.339354729374874E+01    0.345288409819384E+01

   0.345952582663176E+01    0.346100508633703E+01    0.346299205487235E+01

   0.347041216595958E+01    0.347423651242765E+01    0.348228308228069E+01

   0.350029388912997E+01    0.364293008331045E+01    0.373853929823481E+01

   0.415099132447304E+01    0.415112044152438E+01    0.415593773400808E+01

   0.431470830160197E+01    0.447977230040230E+01    0.663785554892221E+01

   0.773702594364050E+01    0.775480846335520E+01    0.777610336257090E+01

   0.931229547184859E+01    0.931634596900940E+01    0.933602682566056E+01

   0.933616630201335E+01    0.935524133394275E+01    0.935985153787089E+01

   0.936382647716605E+01    0.936804835544536E+01    0.937220939861251E+01

   0.114412592431865E+02    0.114632051864708E+02    0.114656384626577E+02

   0.114668124201096E+02    0.114916649569767E+02    0.115095923571317E+02

   0.115217717891794E+02    0.118784554731573E+02    0.121087331545094E+02

   0.121364936610548E+02    0.121395087520516E+02    0.121687402876167E+02

   0.121757741771832E+02    0.149301973093292E+02    0.149396715969667E+02

   0.149471371811727E+02    0.205991478018839E+02    0.212179054407568E+02

   0.212366938612779E+02    0.212391061117927E+02    0.216203074135694E+02

   0.221710867622085E+02    0.362860859292773E+02    0.745763541685199E+02

   0.291091307953643E+03
..........................
..........................
..........................
..........................
   0.213473883299128E-18    0.327104557044951E-02    0.140594280966297E-01

  -0.390460960649368E-01   -0.249963179687032E-02   -0.537955156447542E-19

   0.327104557044957E-02

   0.832630887757688E+01   -0.105822674853810E+02    0.102103702848995E+02

  -0.116728719826374E+02   -0.639696335944803E+01    0.100522300011017E+02

   0.820619576295644E+00    0.321846881855537E-17   -0.742464434042300E-17

  -0.508176881866759E-02   -0.192097254847817E-16    0.495333609149605E-16

   0.245453024388893E-01   -0.547915375447580E-17    0.172231443574307E-16

   0.333282101068095E-01   -0.129000101118650E-16   -0.367644994044648E-17

  -0.251850637527888E-01    0.527233889916473E+01    0.474346974233802E-18

   0.287526829915801E-16    0.526454293764506E+01   -0.119308817592451E-15

   0.526991633814885E+01   -0.115950573227023E+02    0.342077440800538E-18

  -0.375223257772658E-15   -0.115607317816957E+02    0.547898946857575E-15

  -0.115843845738151E+02   -0.109014417591391E+01    0.233089716515508E-17

   0.182499010029660E-16   -0.109680892916599E+01   -0.244070474806150E-16

  -0.109239528481521E+01    0.333328162347241E-17   -0.162979100582992E-16

  -0.822745196361855E-02    0.111889186555130E-16   -0.715838825779933E-16

   0.405641031343682E-17   -0.149252410999577E-16   -0.777074611223145E-02

  -0.168320923540359E-16   -0.783908250327171E-02    0.144660437901538E-16

  -0.271908694447269E-16   -0.228977037937048E-01    0.169761714562477E-16

   0.784534500153066E-16    0.197587634060331E-16   -0.275588622009174E-16

  -0.233677588154577E-01   -0.264965656156986E-16   -0.233229069557149E-01

   0.588024562636023E+01   -0.167109047658286E-17    0.289364187632878E-15

   0.117404312352373E+02   -0.371999375782056E-15    0.117536898664388E+02

  -0.143731369587503E-17    0.263688306335784E-15   -0.224328955399406E-17

   0.234931399204455E-15    0.585992995440107E+01   -0.345188778541019E-15

   0.117340188920796E+02   -0.343315565025175E-15    0.587400113308902E+01

   0.819623167078297E-02   -0.229426780957473E-01    0.165593036464628E-02

  -0.975581528075692E-18    0.206355360152813E-02    0.819623167078308E-02

  -0.229426780957473E-01   -0.165593036464623E-02    0.181452160256441E-18

   0.206355360152818E-02

  -0.756853680043512E+02    0.494444073608346E+01



1. I checked that all MOs are expressed in terms of 82 functions. but the total number of MO(let us say, it's spin alpha) is 84. 
   I think it should be 82 MOs. why it display 84 instead of 82? what's the extra 2 MOs?
2. What does the first vector mean, the one with bunch of zeros ?
3. I think the MOs should be orthornormal. But it seems that the vectors are not normalized, and I checked two of the MOs, which are not orthogonal neither. why?


I hope someone else happen to run into this problem before and can give some hints?
Thanks!

Clicked A Few Times
Threads 7
Posts 10
10:01:20 AM PDT - Mon, Jul 8th 2013
I just find that there are two more the same thread on the forum due to wireless problem when submitting the thread. I hope admin can help delete them. thanks!


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