MULTICONFIGURATION SELF-CONSISTENT-FIELD STUDY OF THE IMPORTANCE OF TRIPLY AND QUADRUPLY EXCITED ELECTRONIC CONFIGURATIONS IN THE WATER MOLECULE

[1] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) : 1225 - 1234

[2] MCSCF+CL WAVEFUNCTIONS AND PROPERTIES OF X2II AND A2II STATES OF CLO [J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) : 4459 - 4467

[3] MULTICONFIGURATION WAVEFUNCTIONS FOR EXCITED-STATES - SELECTION OF OPTIMAL CONFIGURATIONS - B1SIGMA+ AND D1SIGMA+ STATES OF NH [J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) : 1054 - 1062

[4] Bartlett R.J., 1978, CHEM PHYS LETT, V57, P157, DOI [10.1016/0009-2614(78)80374-1, DOI 10.1016/0009-2614(78)80374-1]

[5] COMPARISON OF HIGH-ORDER MANY-BODY PERTURBATION-THEORY AND CONFIGURATION INTERACTION FOR H2O [J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 190 - 198

[6] BARTLETT RJ, 1979, J CHEM PHYS, V71, P281, DOI 10.1063/1.438069

[7] ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (03) : 739 - 743

[8] NEW THEORETICAL EVIDENCE FOR NONLINEARITY OF TRIPLET GROUND STATE OF METHYLENE [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) : 4984 - +

[9] BOBROWICZ FW, 1977, MODERN THEORETICAL C, V3, P79

[10] BRILLOUIN L, 1934, ACT SCI IND

[1] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) : 1225 - 1234

[2] MCSCF+CL WAVEFUNCTIONS AND PROPERTIES OF X2II AND A2II STATES OF CLO [J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) : 4459 - 4467

[3] MULTICONFIGURATION WAVEFUNCTIONS FOR EXCITED-STATES - SELECTION OF OPTIMAL CONFIGURATIONS - B1SIGMA+ AND D1SIGMA+ STATES OF NH [J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) : 1054 - 1062

[4] Bartlett R.J., 1978, CHEM PHYS LETT, V57, P157, DOI [10.1016/0009-2614(78)80374-1, DOI 10.1016/0009-2614(78)80374-1]

[5] COMPARISON OF HIGH-ORDER MANY-BODY PERTURBATION-THEORY AND CONFIGURATION INTERACTION FOR H2O [J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 190 - 198

[6] BARTLETT RJ, 1979, J CHEM PHYS, V71, P281, DOI 10.1063/1.438069

[7] ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (03) : 739 - 743

[8] NEW THEORETICAL EVIDENCE FOR NONLINEARITY OF TRIPLET GROUND STATE OF METHYLENE [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) : 4984 - +

[9] BOBROWICZ FW, 1977, MODERN THEORETICAL C, V3, P79

[10] BRILLOUIN L, 1934, ACT SCI IND