[molpro-user] How to save canonical orbital rather than natural orbitals to record 2200.2?
Peter Knowles
KnowlesPJ at cardiff.ac.uk
Sun May 8 14:28:42 CEST 2016
You can tell “put” which orbital set you would like to write. Try the following!
geometry={Li};uhf;{put,molden,lia.molden;orbital,type=alpha}
Peter
From: Molpro-user <molpro-user-bounces at molpro.net<mailto:molpro-user-bounces at molpro.net>> on behalf of Zhao Chongyang <zcyiccas at 163.com<mailto:zcyiccas at 163.com>>
Date: Sunday, 8 May 2016 at 05:10
To: Molpro user mailing list <molpro-user at molpro.net<mailto:molpro-user at molpro.net>>
Subject: [molpro-user] How to save canonical orbital rather than natural orbitals to record 2200.2?
Dear molpro users！
I computed a UHF and I want to rotate beta-spin orbital to get the other configuration. However, MOLDEN program only shows natural orbitals when I open the molden file use MOLDEN program. In the out file, molpro suggest that "Natural orbitals saved to record 2200.2 (Orbital set 3)". How can I let molpro save canonical orbitals to record 2200.2 and put canonical MO into molden file?
This is my input file:
***,feh.wfu
memory,500,m
file,2,feh-n-uhf.wfu,new
gprint,basis,orbital;
geometry={angstrom;
1 Fe 0 0.00000000 0.00000000 0.0000
1 H 0 0.00000000 0.00000000 1.589
}
basis={
!
! HYDROGEN (6s,3p,2d) -> [4s,3p,2d]
! HYDROGEN (5s,2p,1d) -> [3s,2p,1d]
! HYDROGEN (1s,1p,1d)
s, H , 33.8700000, 5.0950000, 1.1590000, 0.3258000, 0.1027000, 0.0252600
c, 1.3, 0.0060680, 0.0453080, 0.2028220
c, 4.4, 1
c, 5.5, 1
c, 6.6, 1
p, H , 1.4070000, 0.3880000, 0.1020000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
d, H , 1.0570000, 0.2470000
c, 1.1, 1
c, 2.2, 1
! IRON (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g]
! IRON (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g]
! IRON (1s,1p,1d,1f,1g)
s, FE , 4316265.0000000, 646342.4000000, 147089.7000000, 41661.5200000, 13590.7700000, 4905.7500000, 1912.7460000, 792.6043000, 344.8065000, 155.8999000, 72.2309100, 32.7250600, 15.6676200, 7.5034830, 3.3122230, 1.5584710, 0.6839140, 0.1467570, 0.0705830, 0.0314490, 0.0140100
c, 1.19, 8.048803E-06, 6.258306E-05, 0.0003290239, 0.001387355, 0.005023256, 0.0161014, 0.04590034, 0.1136154, 0.2283869, 0.3221159, 0.2383661, 0.07404667, 0.09214197, 0.0933979, 0.01573965, -0.0004186682, 5.376318E-05, -3.816654E-05, 4.319603E-05
c, 1.19, -4.155954E-06, -3.231401E-05, -0.0001699525, -0.0007171369, -0.002603625, -0.008399109, -0.02434109, -0.06251948, -0.1365929, -0.2312707, -0.2383734, 0.03123837, 0.5086818, 0.4987695, 0.09033552, -0.006005337, 0.0002312454, -0.000564368, 0.000499226
c, 1.19, 9.532178E-07, 7.414605E-06, 3.898393E-05, 0.0001647152, 0.000598598, 0.00194239, 0.005687237, 0.01501329, 0.03452455, 0.0649582, 0.07716194, -0.01873411, -0.3009185, -0.4554661, 0.1286463, 0.7183316, 0.4051743, 0.02168227, -0.008343566
c, 1.19, -2.063008E-07, -1.604169E-06, -8.438437E-06, -3.563151E-05, -0.0001295998, -0.0004201534, -0.001231954, -0.003248922, -0.007493717, -0.01410102, -0.0169160, 0.004218996, 0.0683381, 0.1098201, -0.04009005, -0.2174739, -0.2465135, 0.2731435, 0.5748321
c, 1.19, -4.009367E-07, -3.189255E-06, -1.623079E-05, -7.15792E-05, -0.0002463958, -0.0008544907, -0.002307593, -0.006728292, -0.01366165, -0.0306224, -0.02631137, -0.009760183, 0.1801906, 0.1529634, 0.05505413, -0.9551364, 0.2586813, 1.8340490, -0.9333240
c, 1.19, -6.966042E-07, -5.568036E-06, -2.813684E-05, -0.0001252418, -0.0004260787, -0.00149906, -0.003979103, -0.01185686, -0.02346734, -0.05467736, -0.0439382, -0.02376103, 0.3435928, 0.3192960, -0.1343207, -2.2210200, 2.5711420, -0.2292404, -1.8324520
c, 20.20, 1
c, 21.21, 1
p, FE , 17745.6900000, 4200.7210000, 1364.4290000, 522.0806000, 221.4595000, 100.9096000, 48.4011500, 23.9853600, 12.1825000, 6.2422980, 3.1109440, 1.5099580, 0.7108450, 0.2731900, 0.1042330, 0.0382910, 0.0140700
c, 1.15, 0.0000410, 0.0003690, 0.0021290, 0.0093690, 0.0330970, 0.0944310, 0.2080770, 0.3323330, 0.3329870, 0.1568430, 0.0215490, -0.0020950, -0.0017390, -0.0003000, 0.0000290
c, 1.15, -0.0000150, -0.0001300, -0.0007510, -0.0033290, -0.0119120, -0.0349330, -0.0799890, -0.1346360, -0.1385980, 0.0302780, 0.3332160, 0.4561530, 0.2850510, 0.0461440, -0.0032490
c, 1.15, 0.0000030, 0.0000290, 0.0001650, 0.0007340, 0.0026260, 0.0077250, 0.0177330, 0.0300550, 0.0310940, -0.0100480, -0.0883060, -0.1298240, -0.0769370, 0.2126610, 0.5730610
c, 1.15, 0.0000050, 0.0000420, 0.0002410, 0.0010850, 0.0038310, 0.0114230, 0.0257920, 0.0448180, 0.0445980, -0.0111770, -0.1381340, -0.1882850, -0.1073990, 0.4448630, 0.6402390
c, 1.15, 0.0000110, 0.0000870, 0.0005410, 0.0022260, 0.0085930, 0.0233390, 0.0588440, 0.0882890, 0.1231920, -0.0631860, -0.3549020, -0.6197080, 0.8129860, 0.8191180, -0.9017050
c, 16.16, 1
c, 17.17, 1
d, FE , 113.3440000, 33.6414000, 12.3310000, 4.9947800, 2.0728000, 0.8307530, 0.3091780, 0.1001300, 0.0324300
c, 1.7, 0.0035300, 0.0257840, 0.0991190, 0.2390730, 0.3571990, 0.3621880, 0.2364610
c, 1.7, -0.0038900, -0.0284420, -0.1124290, -0.2742570, -0.3155460, 0.0571090, 0.5636040
c, 1.7, 0.0056950, 0.0420010, 0.1735400, 0.4101570, 0.1132520, -0.7696800, -0.0316430
c, 8.8, 1
c, 9.9, 1
f, FE , 3.2758000, 0.7920000, 0.2749000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
g, FE , 2.0897000, 0.7871600
c, 1.1, 1
c, 2.2, 1
}
{uhf;
occ,8,3,3,1;
closed,7,2,2,1;
wf,27,4,3;
orbital,2200.2,canonical;
}
put,molden,feh-n-uhf.molden
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