H4_2plus MCSCF
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 2 AU = 0 B3U = 0 B3G = 0 B1G = 0
B1U = 0 B2U = 2 B2G = 0
GUESS=HUCKEL IS USUALLY A VERY BAD IDEA FOR SCFTYP=MCSCF
YOU PROBABLY SHOULD USE GUESS=MOREAD FOR THIS RUN!
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=AG 2=B2U 3=AG 4=B2U
-----------------
MCSCF CALCULATION
-----------------
----- NUCLEAR ENERGY ----- = 2.2931014134
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=D2H NPRT= 0
FORS= T INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 0 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 1 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 3
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 4 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= AG B2U AG B2U
DOC VAL
VAL VAL
MOLECULAR CHARGE = 2
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1
THE ELECTRONIC STATE IS 1-AG
THE 4 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-0.6619410 (CSF 1) -0.3790665 (CSF 4) -0.2308544 (CSF 5)
0.0201035 (CSF 6)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -0.954596443
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.821089 2000
4 -0.260487 0200
5 -0.498681 1010
6 0.092346 0020
-------------------------------------
2-PARTICLE DENSITY MATRIX CALCULATION
-------------------------------------
2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S).
STATE WEIGHT ENERGY
1 1.000000 -0.9545964433
FINAL MCSCF ENERGY IS -0.9545964433 AFTER 2
ITERATIONS
-MCCI- BASED ON OPTIMIZED ORBITALS
----------------------------------
STATE # 1 ENERGY = -0.954596443
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.821089 2000
2 -0.015610 0002
3 -0.022467 0101
4 -0.260487 0200
5 -0.498681 1010
6 0.092346 0020
DENSITY MATRIX OVER ACTIVE MO-S
1
2 3
4
1 1.5970582
2 0.0000000 0.1362115
3 -0.6441922 0.0000000 0.2657381
4 0.0000000 0.0087726 0.0000000
0.0009921
CORE ORBITALS WILL NOT BE CANONICALIZED
-----------------------
-MCHF- NATURAL ORBITALS
-----------------------
1 2
3 4
1.8577
0.1368 0.0051 0.0004
1 H 1 S 0.468039 0.698869 -0.474927 0.952777
2 H 2 S 0.468039 -0.698869 -0.474927 -0.952777
3 H 3 S 0.215781 0.307258 0.777678 -0.789830
4 H 4 S 0.215781 -0.307258 0.777678 0.789830
-------------------------
-MCHF- OPTIMIZED ORBITALS
-------------------------
1
2 3
4
0.0000
0.0000 0.0000 0.0000
AG B2U
AG B2U
1 H 1 S 0.255719 0.635988 -0.615812
0.995852
2 H 2 S 0.255719 -0.635988 -0.615812 -0.995852
3 H 3 S 0.491733 0.357540 0.639955
-0.768378
4 H 4 S 0.491733 -0.357540 0.639955
0.768378
.....DONE WITH MCSCF ITERATIONS.....
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.6786678120
TWO ELECTRON ENERGY = 0.4309699554
NUCLEAR REPULSION ENERGY = 2.2931014134
------------------
TOTAL ENERGY = -0.9545964433
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4309699554
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.7311444044
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 2.2931014134
------------------
TOTAL POTENTIAL ENERGY = -2.0070730357
TOTAL KINETIC ENERGY = 1.0524765924
VIRIAL RATIO (V/T) = 1.9070001653
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4
1.857728 0.136778 0.005068
0.000425
1 0.724796 0.044688 0.000557
0.000074
2 0.724796 0.044688 0.000557
0.000074
3 0.204068 0.023701 0.001977
0.000139
4 0.204068 0.023701 0.001977
0.000139
WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.77011 0.75098
2 H 2 S 0.77011 0.75098
3 H 3 S 0.22989 0.24902
4 H 4 S 0.22989 0.24902
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4
1 0.4752887
2 0.1693402 0.4752887
3 0.1066977 0.0187884 0.1027420
4 0.0187884 0.1066977 0.0016569 0.1027420
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.770115 0.229885 0.750978 0.249022
2 H 0.770115 0.229885 0.750978 0.249022
3 H 0.229885 0.770115 0.249022 0.750978
4 H 0.229885 0.770115 0.249022 0.750978