Считаю простую молекулу - хелат.
Метод RHF/cc-pVTZ.
До этого оптимизировал геометрию в FireFly тем же методом, всё отлично сошлось.
Теперь необходимо провести аналогичный расчет только энергии, но уже используя утраченные технологии древних в Gamess-UK (не путать с Gamess-US).
Перевожу координаты в Z-матрицу и задаю входной файл:
Код: Выделить всё
TITLE
Hacac - cc-pVTZ SCF PRIOR TO OVGF CALCULATION
CHARGE 0
MULT 1
SUPER OFF NOSYM
HARMONIC
ZMATRIX ANGSTROM
C
C 1 R12
C 1 R13 2 A213
H 1 R14 2 A214 3 D3214
O 2 R25 1 A125 3 D3125
C 2 R26 1 A126 3 D3126
O 3 R37 1 A137 2 D2137
C 3 R38 1 A138 2 D2138
H 5 R59 2 A259 1 D1259
H 6 R6_10 2 A26_10 1 D126_10
H 6 R6_11 2 A26_11 1 D126_11
H 6 R6_12 2 A26_12 1 D126_12
H 8 R8_13 3 A38_13 1 D138_13
H 8 R8_14 3 A38_14 1 D138_14
H 8 R8_15 3 A38_15 1 D138_15
VARIABLES
R12 1.39670000
R13 1.39670000
A213 116.68620000
R14 1.06770000
A214 121.65690000
D3214 180.00000000
R25 1.25680000
A125 120.35600000
D3125 0.00000000
R26 1.49670000
A126 122.45270000
D3126 180.00000000
R37 1.25680000
A137 120.35600000
D2137 0.00000000
R38 1.49670000
A138 122.45270000
D2138 180.00000000
R59 1.18494017
A259 102.99469870
D1259 0.00000000
R6_10 1.08290000
A26_10 108.82580000
D126_10 -121.49790000
R6_11 1.08290000
A26_11 108.82580000
D126_11 121.49790000
R6_12 1.07970000
A26_12 112.13720000
D126_12 0.00000000
R8_13 1.08290000
A38_13 108.82580000
D138_13 121.49790000
R8_14 1.08290000
A38_14 108.82580000
D138_14 -121.49790000
R8_15 1.07970000
A38_15 112.13720000
D138_15 0.00000000
END
BASIS
# HYDROGEN
S H
0.0060680 33.8700000
0.0453080 5.0950000
0.2028220 1.1590000
S H
1.0000000 0.3258000
S H
1.0000000 0.1027000
P H
1.0000000 1.4070000
P H
1.0000000 0.3880000
D H
1.0000000 1.0570000
# CARBON
S C
0.0005310 8236.0000000
0.0041080 1235.0000000
0.0210870 280.8000000
0.0818530 79.2700000
0.2348170 25.5900000
0.4344010 8.9970000
0.3461290 3.3190000
-0.0089830 0.3643000
S C
-0.0001130 8236.0000000
-0.0008780 1235.0000000
-0.0045400 280.8000000
-0.0181330 79.2700000
-0.0557600 25.5900000
-0.1268950 8.9970000
-0.1703520 3.3190000
0.5986840 0.3643000
S C
1.0000000 0.9059000
S C
1.0000000 0.1285000
P C
0.0140310 18.7100000
0.0868660 4.1330000
0.2902160 1.2000000
P C
1.0000000 0.3827000
P C
1.0000000 0.1209000
D C
1.0000000 1.0970000
D C
1.0000000 0.3180000
F C
1.0000000 0.7610000
# OXYGEN
S O
0.0005080 15330.0000000
0.0039290 2299.0000000
0.0202430 522.4000000
0.0791810 147.3000000
0.2306870 47.5500000
0.4331180 16.7600000
0.3502600 6.2070000
-0.0081540 0.6882000
S O
-0.0001150 15330.0000000
-0.0008950 2299.0000000
-0.0046360 522.4000000
-0.0187240 147.3000000
-0.0584630 47.5500000
-0.1364630 16.7600000
-0.1757400 6.2070000
0.6034180 0.6882000
S O
1.0000000 1.7520000
S O
1.0000000 0.2384000
P O
0.0159280 34.4600000
0.0997400 7.7490000
0.3104920 2.2800000
P O
1.0000000 0.7156000
P O
1.0000000 0.2140000
D O
1.0000000 2.3140000
D O
1.0000000 0.6450000
F O
1.0000000 1.4280000
END
RUNTYPE SCF
SCFTYPE RHF
CONV 6
VECTORS MINGUESS
ENTER
Добавление различных директив для сходимости, изменение геометрии и представления начальных орбиталей не дали результата.
Не могут быть такие энергии
Код: Выделить всё
======================================================================================
SYMMETRY ASSIGNMENT
======================================================================================
E level m.o. symmetry orbital orbital degeneracy occupancy
energy (a.u.) energy (e.v)
======================================================================================
1 1 - 1 1 b2 -16057.19857837 -436942.8677 1 2.000000
2 2 - 2 1 a1 -4574.48048603 -124479.1619 1 2.000000
3 3 - 3 1 b1 -211.32347401 -5750.4604 1 2.000000
4 4 - 4 2 a1 -156.11823269 -4248.2347 1 2.000000
5 5 - 5 2 b2 -18.85186114 -512.9902 1 2.000000
6 6 - 6 3 a1 -18.25061523 -496.6294 1 2.000000
7 7 - 7 3 b2 -16.77646727 -456.5154 1 2.000000
8 8 - 8 4 a1 -16.67076054 -453.6389 1 2.000000
9 9 - 9 5 a1 -16.20267384 -440.9015 1 2.000000
10 10 - 10 4 b2 -15.84362393 -431.1311 1 2.000000
11 11 - 11 6 a1 -15.73770023 -428.2488 1 2.000000
12 12 - 12 5 b2 -15.50749269 -421.9845 1 2.000000
13 13 - 13 2 b1 -15.45325776 -420.5086 1 2.000000
14 14 - 14 1 a2 -15.43497208 -420.0111 1 2.000000
15 15 - 15 7 a1 -15.26511899 -415.3891 1 2.000000
16 16 - 16 3 b1 -15.23251444 -414.5019 1 2.000000
17 17 - 17 8 a1 -15.11509508 -411.3067 1 2.000000
18 18 - 18 6 b2 -15.03638853 -409.1649 1 2.000000
19 19 - 19 2 a2 -15.02011630 -408.7221 1 2.000000
20 20 - 20 7 b2 -14.75641510 -401.5464 1 2.000000
21 21 - 21 9 a1 -14.74887308 -401.3412 1 2.000000
22 22 - 22 8 b2 -14.50694700 -394.7580 1 2.000000
23 23 - 23 10 a1 -14.48570119 -394.1798 1 2.000000
24 24 - 24 4 b1 -14.29504083 -388.9916 1 2.000000
25 25 - 25 9 b2 -14.26464000 -388.1644 1 2.000000
26 26 - 26 3 a2 -14.26008137 -388.0403 1 2.000000
27 27 - 27 11 a1 -14.12022102 -384.2345 1 2.000000
Ну да ладно расчет энергии провел заменив SCFTYPE RHF на SCFTYPE DIRECT RHF и получил нормальный результат:
Код: Выделить всё
========================================================
m.o. irrep orbital orbital orbital
energy (a.u.) energy (e.v.) occupancy
========================================================
1 3 -20.55390832 -559.3058 2.0000
2 1 -20.55388504 -559.3051 2.0000
3 1 -11.33543744 -308.4560 2.0000
4 3 -11.33543517 -308.4559 2.0000
5 3 -11.23322991 -305.6747 2.0000
6 1 -11.23322938 -305.6747 2.0000
7 1 -11.20171739 -304.8172 2.0000
8 1 -1.43897103 -39.1568 2.0000
9 3 -1.38209568 -37.6091 2.0000
10 1 -1.07591540 -29.2774 2.0000
11 3 -1.02353384 -27.8520 2.0000
12 1 -0.97711076 -26.5888 2.0000
13 3 -0.80397956 -21.8776 2.0000
14 1 -0.80081602 -21.7915 2.0000
15 1 -0.69825081 -19.0006 2.0000
16 3 -0.66800873 -18.1776 2.0000
17 2 -0.63138980 -17.1812 2.0000
18 3 -0.60769604 -16.5364 2.0000
19 4 -0.60433910 -16.4451 2.0000
20 1 -0.59482497 -16.1862 2.0000
21 1 -0.57393835 -15.6178 2.0000
22 3 -0.54892319 -14.9371 2.0000
23 2 -0.54422186 -14.8092 2.0000
24 1 -0.53356576 -14.5192 2.0000
25 4 -0.51024457 -13.8846 2.0000
26 3 -0.41514668 -11.2968 2.0000
27 2 -0.34392869 -9.3589 2.0000
Код: Выделить всё
Note that the SCFTYPE directive is now required in requesting the DIRECT option.
The third parameter on the data line, RHF, points to the particular category of wavefunction required i.e. closed-shell SCF.
The options supported in direct-mode include RHF, UHF, GVB and MP2 (see below).
Omitting this parameter and presenting just the line SCFTYPE DIRECT will lead to the default option of a direct-RHF calculation for closed-shell systems.
Note that the default file output in such calculations is confined to ED3 and ED7, the Dump- and Scratch-file respectively.
RESTART NEW
..
BYPASS SCF
..
RUNTYPE GF
..
Которая требует:
Код: Выделить всё
Several files will be generated under RUNTYPE GF processing. These include the following:
• the Mainfile (ED2) and Dumpfile (ED3).
• the semi-transformed (ED4) and transformed (ED6) integral files.
• the Scratch file (ED7).
• temporary files for sorting both transformed integrals (the Sortfile).
Any restart jobs will require ED6 being saved, in addition to the Dumpfile (ED3) and
Mainfile (ED2).
Расчеты по схеме:
1) RUNTYPE INTEGRAL
2) RESTART NEW
..
BYPASS
..
RUNTYPE SCF
..
Также не дали результата.