From NWChem
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| 9:04:33 AM PDT - Mon, Jul 8th 2013 |
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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):
- 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!
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